untitled.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1)
2

>  <Formula> (1)
C21H18FN5O

>  <MolWeight> (1)
375.3989232

>  <Cat> (1)
S1003

>  <Name> (1)
Linifanib (ABT-869)

>  <Synonyms> (1)
AL39324,RG3635

>  <Target> (1)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (1)
free base

>  <CAS> (1)
796967-16-3

>  <URL> (1)
http://selleckchem.com/products/ABT-869.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 20 15  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2)
4

>  <Formula> (2)
C22H18N4OS

>  <MolWeight> (2)
386.46952

>  <Cat> (2)
S1005

>  <Name> (2)
Axitinib (AG 013736)

>  <Synonyms> (2)
AG 013736

>  <Target> (2)
c-Kit,PDGFR,VEGFR

>  <Form> (2)
free base

>  <CAS> (2)
319460-85-0

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

$$$$
azd6244.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 19  3  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3)
6

>  <Formula> (3)
C17H15BrClFN4O3

>  <MolWeight> (3)
457.6814032

>  <Cat> (3)
S1008

>  <Name> (3)
Selumetinib (AZD6244)

>  <Synonyms> (3)
ARRY-142886

>  <Target> (3)
Apoptosis related,MEK

>  <Form> (3)
free base

>  <CAS> (3)
606143-52-6

>  <URL> (3)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (4)
7

>  <Formula> (4)
C31H33N5O4

>  <MolWeight> (4)
539.62482

>  <Cat> (4)
S1010

>  <Name> (4)
Nintedanib (BIBF 1120)

>  <Synonyms> (4)
Intedanib, Vargatef, Ofev

>  <Target> (4)
FGFR,PDGFR,Src,VEGFR

>  <Form> (4)
free base

>  <CAS> (4)
656247-17-5

>  <URL> (4)
http://selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (5)
8

>  <Formula> (5)
C19H25BN4O4

>  <MolWeight> (5)
384.2372

>  <Cat> (5)
S1013

>  <Name> (5)
Bortezomib (PS-341)

>  <Synonyms> (5)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (5)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (5)
Free Base

>  <CAS> (5)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (6)
10

>  <Formula> (6)
C25H27FN4O3

>  <MolWeight> (6)
450.5052832

>  <Cat> (6)
S1017

>  <Name> (6)
Cediranib (AZD2171)

>  <Synonyms> (6)
NSC-732208

>  <Target> (6)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (6)
free base

>  <CAS> (6)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (7)
11

>  <Formula> (7)
C17H14ClF2IN2O2

>  <MolWeight> (7)
478.6595364

>  <Cat> (7)
S1020

>  <Name> (7)
PD184352 (CI-1040)

>  <Synonyms> (7)
N/A

>  <Target> (7)
Apoptosis related,MEK

>  <Form> (7)
free base

>  <CAS> (7)
212631-79-3

>  <URL> (7)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (8)
12

>  <Formula> (8)
C22H26ClN7O2S

>  <MolWeight> (8)
488.00554

>  <Cat> (8)
S1021

>  <Name> (8)
Dasatinib (BMS-354825)

>  <Synonyms> (8)
BMS-354825

>  <Target> (8)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (8)
free base

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

>  <URL> (8)
http://selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (9)
13

>  <Formula> (9)
C53H84NO14P

>  <MolWeight> (9)
990.206121

>  <Cat> (9)
S1022

>  <Name> (9)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (9)
AP23573

>  <Target> (9)
FKBP,mTOR

>  <Form> (9)
free base

>  <CAS> (9)
572924-54-0

>  <URL> (9)
http://selleckchem.com/products/Deforolimus.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (10)
14

>  <Formula> (10)
C21H21FN6O

>  <MolWeight> (10)
392.4294432

>  <Cat> (10)
S1018

>  <Name> (10)
Dovitinib (TKI-258)

>  <Synonyms> (10)
CHIR-258

>  <Target> (10)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (10)
Citrate

>  <CAS> (10)
405169-16-6

>  <URL> (10)
http://selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (11)
15

>  <Formula> (11)
C22H24ClFN4O3

>  <MolWeight> (11)
446.9023632

>  <Cat> (11)
S1025

>  <Name> (11)
Gefitinib (ZD1839)

>  <Synonyms> (11)
Iressa,ZD1839

>  <Target> (11)
Apoptosis related,Autophagy,EGFR

>  <Form> (11)
free base

>  <CAS> (11)
184475-35-2

>  <URL> (11)
http://selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (12)
16

>  <Formula> (12)
C30H35N7O4S

>  <MolWeight> (12)
589.7084

>  <Cat> (12)
S1026

>  <Name> (12)
Imatinib (STI571) Mesylate

>  <Synonyms> (12)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (12)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (12)
Mesylate

>  <CAS> (12)
220127-57-1

>  <URL> (12)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (13)
17

>  <Formula> (13)
C43H42ClFN4O10S3

>  <MolWeight> (13)
925.4607832

>  <Cat> (13)
S1028

>  <Name> (13)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (13)
GW-572016

>  <Target> (13)
EGFR,HER2

>  <Form> (13)
Ditosylat

>  <CAS> (13)
388082-77-7

>  <URL> (13)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (14)
18

>  <Formula> (14)
C13H13N3O3

>  <MolWeight> (14)
259.26062

>  <Cat> (14)
S1029

>  <Name> (14)
Lenalidomide (CC-5013)

>  <Synonyms> (14)
CC-5013

>  <Target> (14)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (14)
free base

>  <CAS> (14)
191732-72-6

>  <URL> (14)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (15)
20

>  <Formula> (15)
C22H29N5O9P2

>  <MolWeight> (15)
569.441282

>  <Cat> (15)
S1032

>  <Name> (15)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (15)
N/A

>  <Target> (15)
c-Kit,PDGFR,VEGFR

>  <Form> (15)
Diphosphate

>  <CAS> (15)
857876-30-3

>  <URL> (15)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (16)
22

>  <Formula> (16)
C21H24ClN7O2S

>  <MolWeight> (16)
473.97896

>  <Cat> (16)
S1035

>  <Name> (16)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (16)
GW786034 HCl

>  <Target> (16)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (16)
Hydrochloride

>  <CAS> (16)
635702-64-6

>  <URL> (16)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (17)
23

>  <Formula> (17)
C16H14F3IN2O4

>  <MolWeight> (17)
482.1930396

>  <Cat> (17)
S1036

>  <Name> (17)
Mirdametinib (PD0325901)

>  <Synonyms> (17)
N/A

>  <Target> (17)
MEK

>  <Form> (17)
free base

>  <CAS> (17)
391210-10-9

>  <URL> (17)
http://selleckchem.com/products/PD-0325901.html

$$$$
RAPAMYCIN.cdx
csChFnd80/01142513072D

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 50 51  1  0  0  0  0
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 54 55  1  0  0  0  0
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M  END
>  <Mol_ID> (18)
27

>  <Formula> (18)
C51H79NO13

>  <MolWeight> (18)
914.17186

>  <Cat> (18)
S1039

>  <Name> (18)
Rapamycin (AY-22989)

>  <Synonyms> (18)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (18)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (18)
free base

>  <CAS> (18)
53123-88-9

>  <URL> (18)
http://selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/01142513072D

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   11.2659   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6908   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2659   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8988  -13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319  -11.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9930  -12.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905  -15.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (19)
28

>  <Formula> (19)
C28H24ClF3N4O6S

>  <MolWeight> (19)
637.0265696

>  <Cat> (19)
S1040

>  <Name> (19)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (19)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (19)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (19)
Tosylate

>  <CAS> (19)
475207-59-1

>  <URL> (19)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$

csChFnd80/01142513072D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.0124   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819  -10.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -9.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -8.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -9.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839   -6.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5525   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9974  -13.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8513  -11.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4265  -13.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (20)
30

>  <Formula> (20)
C26H33FN4O7

>  <MolWeight> (20)
532.5612232

>  <Cat> (20)
S1042

>  <Name> (20)
Sunitinib (SU11248) malate

>  <Synonyms> (20)
N/A

>  <Target> (20)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (20)
Malate

>  <CAS> (20)
341031-54-7

>  <URL> (20)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (21)
31

>  <Formula> (21)
C14H20N2O3

>  <MolWeight> (21)
264.3202

>  <Cat> (21)
S1047

>  <Name> (21)
Vorinostat (SAHA)

>  <Synonyms> (21)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (21)
Autophagy,HDAC,HPV

>  <Form> (21)
free base

>  <CAS> (21)
149647-78-9

>  <URL> (21)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
Y-27632 2HCL.cdx
csChFnd80/01142513072D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (22)
33

>  <Formula> (22)
C14H23Cl2N3O

>  <MolWeight> (22)
320.25792

>  <Cat> (22)
S1049

>  <Name> (22)
Y-27632 2HCl

>  <Synonyms> (22)
N/A

>  <Target> (22)
Autophagy,ROCK

>  <Form> (22)
Dihydrochloride

>  <CAS> (22)
129830-38-2

>  <URL> (22)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (23)
34

>  <Formula> (23)
C19H20N4O2S2

>  <MolWeight> (23)
400.5177

>  <Cat> (23)
S1052

>  <Name> (23)
Elesclomol (STA-4783)

>  <Synonyms> (23)
N/A

>  <Target> (23)
Apoptosis related,HSP (HSP90)

>  <Form> (23)
free base

>  <CAS> (23)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/01142513072D

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 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (24)
40

>  <Formula> (24)
C28H30N6OS

>  <MolWeight> (24)
498.6424

>  <Cat> (24)
S1064

>  <Name> (24)
Masitinib (AB1010)

>  <Synonyms> (24)
N/A

>  <Target> (24)
c-Kit,PDGFR

>  <Form> (24)
free base

>  <CAS> (24)
790299-79-5

>  <URL> (24)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (25)
42

>  <Formula> (25)
C22H16N4O3

>  <MolWeight> (25)
384.38744

>  <Cat> (25)
S1067

>  <Name> (25)
SB431542

>  <Synonyms> (25)
N/A

>  <Target> (25)
TGF-beta/Smad

>  <Form> (25)
free base

>  <CAS> (25)
301836-41-9

>  <URL> (25)
http://selleckchem.com/products/SB-431542.html

$$$$
1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (26)
44

>  <Formula> (26)
C19H21F2N7O2

>  <MolWeight> (26)
417.4125464

>  <Cat> (26)
S1072

>  <Name> (26)
ZSTK474

>  <Synonyms> (26)
N/A

>  <Target> (26)
PI3K

>  <Form> (26)
free base

>  <CAS> (26)
475110-96-4

>  <URL> (26)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (27)
45

>  <Formula> (27)
C19H12Cl2N2O2

>  <MolWeight> (27)
371.21678

>  <Cat> (27)
S1075

>  <Name> (27)
SB216763

>  <Synonyms> (27)
N/A

>  <Target> (27)
Autophagy,GSK-3

>  <Form> (27)
free base

>  <CAS> (27)
280744-09-4

>  <URL> (27)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/01142513072D

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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (28)
46

>  <Formula> (28)
C21H16FN3OS

>  <MolWeight> (28)
377.4346432

>  <Cat> (28)
S1076

>  <Name> (28)
Adezmapimod (SB203580)

>  <Synonyms> (28)
RWJ 64809, PB 203580

>  <Target> (28)
Mitophagy,p38 MAPK

>  <Form> (28)
Free Base

>  <CAS> (28)
152121-47-6

>  <URL> (28)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
47

>  <Formula> (29)
C20H14FN3O

>  <MolWeight> (29)
331.3430632

>  <Cat> (29)
S1077

>  <Name> (29)
SB202190 (FHPI)

>  <Synonyms> (29)
N/A

>  <Target> (29)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (29)
free base

>  <CAS> (29)
152121-30-7

>  <URL> (29)
http://selleckchem.com/products/SB-202190.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (30)
49

>  <Formula> (30)
C28H30ClN5O4S

>  <MolWeight> (30)
568.0869

>  <Cat> (30)
S1080

>  <Name> (30)
SU11274

>  <Synonyms> (30)
PKI-SU11274

>  <Target> (30)
Apoptosis related,Autophagy,c-Met

>  <Form> (30)
free base

>  <CAS> (30)
658084-23-2

>  <URL> (30)
http://selleckchem.com/products/SU11274.html

$$$$
Brivanib.cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (31)
51

>  <Formula> (31)
C19H19FN4O3

>  <MolWeight> (31)
370.3775632

>  <Cat> (31)
S1084

>  <Name> (31)
Brivanib (BMS-540215)

>  <Synonyms> (31)
N/A

>  <Target> (31)
FGFR,VEGFR

>  <Form> (31)
free base

>  <CAS> (31)
649735-46-6

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

$$$$
NVP-ADW742.cdx
csChFnd80/01142513072D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (32)
54

>  <Formula> (32)
C28H31N5O

>  <MolWeight> (32)
453.57864

>  <Cat> (32)
S1088

>  <Name> (32)
NVP-ADW742

>  <Synonyms> (32)
GSK 552602A, ADW742

>  <Target> (32)
IGF-1R

>  <Form> (32)
Free Base

>  <CAS> (32)
475488-23-4

>  <URL> (32)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (33)
56

>  <Formula> (33)
C21H17NO3S2

>  <MolWeight> (33)
395.49458

>  <Cat> (33)
S1092

>  <Name> (33)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (33)
N/A

>  <Target> (33)
ATM/ATR,Autophagy,ULK

>  <Form> (33)
free base

>  <CAS> (33)
587871-26-9

>  <URL> (33)
http://selleckchem.com/products/KU-55933.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 61 68  0  0  0  0  0  0  0  0999 V2000
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IGF-1R

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free base

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1089283-49-7

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http://selleckchem.com/products/GSK1904529A.html

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>  <Mol_ID> (35)
58

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C19H16N8O

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372.38334

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PF-04217903

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N/A

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c-Met

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free base

>  <CAS> (35)
956905-27-4

>  <URL> (35)
http://selleckchem.com/products/PF-04217903.html

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>  <Mol_ID> (36)
62

>  <Formula> (36)
C20H17Cl3N4

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S1101

>  <Name> (36)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (36)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (36)
VEGFR

>  <Form> (36)
Dihydrochloride

>  <CAS> (36)
212141-51-0

>  <URL> (36)
http://selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$

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>  <Mol_ID> (37)
64

>  <Formula> (37)
C17H16F3N3O5S

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S1097

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BTZ043 Racemate

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>  <Target> (37)
Bacterial

>  <Form> (37)
free base

>  <CAS> (37)
957217-65-1

>  <URL> (37)
http://selleckchem.com/products/BTZ043.html

$$$$
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65

>  <Formula> (38)
C19H18N4O2

>  <MolWeight> (38)
334.37182

>  <Cat> (38)
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>  <Name> (38)
GDC-0879

>  <Synonyms> (38)
AR-00341677

>  <Target> (38)
Raf

>  <Form> (38)
free base

>  <CAS> (38)
905281-76-7

>  <URL> (38)
http://selleckchem.com/products/GDC-0879.html

$$$$
untitled.cdx
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>  <Mol_ID> (39)
69

>  <Formula> (39)
C26H30N6O3

>  <MolWeight> (39)
474.5548

>  <Cat> (39)
S1107

>  <Name> (39)
Danusertib (PHA-739358)

>  <Synonyms> (39)
N/A

>  <Target> (39)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (39)
free base

>  <CAS> (39)
827318-97-8

>  <URL> (39)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
LY315920.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (40)
71

>  <Formula> (40)
C21H20N2O5

>  <MolWeight> (40)
380.3939

>  <Cat> (40)
S1110

>  <Name> (40)
Varespladib (LY315920)

>  <Synonyms> (40)
N/A

>  <Target> (40)
Phospholipase (e.g. PLA)

>  <Form> (40)
free base

>  <CAS> (40)
172732-68-2

>  <URL> (40)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
1.cdx
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>  <Mol_ID> (41)
72

>  <Formula> (41)
C34H34F2N4O6

>  <MolWeight> (41)
632.6537664

>  <Cat> (41)
S1111

>  <Name> (41)
Foretinib (GSK1363089)

>  <Synonyms> (41)
EXEL-2880, XL-880, GSK089

>  <Target> (41)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (41)
free base

>  <CAS> (41)
849217-64-7

>  <URL> (41)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
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>  <Mol_ID> (42)
73

>  <Formula> (42)
C19H13F2N7

>  <MolWeight> (42)
377.3502264

>  <Cat> (42)
S1114

>  <Name> (42)
JNJ-38877605

>  <Synonyms> (42)
N/A

>  <Target> (42)
c-Met

>  <Form> (42)
free base

>  <CAS> (42)
943540-75-8

>  <URL> (42)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (43)
74

>  <Formula> (43)
C53H83NO14

>  <MolWeight> (43)
958.22442

>  <Cat> (43)
S1120

>  <Name> (43)
Everolimus (RAD001)

>  <Synonyms> (43)
RAD001,SDZ-RAD, Afinitor

>  <Target> (43)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (43)
free base

>  <CAS> (43)
159351-69-6

>  <URL> (43)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
SRT1720.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (44)
77

>  <Formula> (44)
C25H24ClN7OS

>  <MolWeight> (44)
506.02236

>  <Cat> (44)
S1129

>  <Name> (44)
SRT1720 HCl

>  <Synonyms> (44)
N/A

>  <Target> (44)
Autophagy,Sirtuin

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
1001645-58-4

>  <URL> (44)
http://selleckchem.com/products/SRT1720.html

$$$$
XL-184 free base.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (45)
80

>  <Formula> (45)
C28H24FN3O5

>  <MolWeight> (45)
501.5056632

>  <Cat> (45)
S1119

>  <Name> (45)
Cabozantinib (BMS-907351)

>  <Synonyms> (45)
XL184,BMS-907351

>  <Target> (45)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (45)
Free Base

>  <CAS> (45)
849217-68-1

>  <URL> (45)
http://selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (46)
81

>  <Formula> (46)
C19H23N7O2

>  <MolWeight> (46)
381.43162

>  <Cat> (46)
S1134

>  <Name> (46)
AT9283

>  <Synonyms> (46)
N/A

>  <Target> (46)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (46)
free base

>  <CAS> (46)
896466-04-9

>  <URL> (46)
http://selleckchem.com/products/AT9283.html

$$$$
Malotilate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (47)
82

>  <Formula> (47)
C12H16O4S2

>  <MolWeight> (47)
288.38304

>  <Cat> (47)
S1137

>  <Name> (47)
Malotilate

>  <Synonyms> (47)
NKK105

>  <Target> (47)
Lipoxygenase

>  <Form> (47)
free base

>  <CAS> (47)
59937-28-9

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

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (48)
84

>  <Formula> (48)
C22H24FN5O4

>  <MolWeight> (48)
441.4554632

>  <Cat> (48)
S1138

>  <Name> (48)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (48)
N/A

>  <Target> (48)
FGFR,VEGFR

>  <Form> (48)
Alaninate

>  <CAS> (48)
649735-63-7

>  <URL> (48)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
untitled.cdx
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Raf

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free base

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918505-84-7

>  <URL> (49)
http://selleckchem.com/products/PLX-4720.html

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CDK

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free base

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186692-46-6

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

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>  <Mol_ID> (51)
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C27H27N5O3

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CP-724714

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N/A

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EGFR,HER2

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free base

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537705-08-1

>  <URL> (51)
http://selleckchem.com/products/CP-724714.html

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EGFR

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free base

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1214265-56-1

>  <URL> (52)
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Aurora Kinase,VEGFR

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free base

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693228-63-6

>  <URL> (53)
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EGFR

>  <Form> (54)
free base

>  <CAS> (54)
1213269-23-8

>  <URL> (54)
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>  <Synonyms> (55)
N/A

>  <Target> (55)
AhR,MEK

>  <Form> (55)
free base

>  <CAS> (55)
167869-21-8

>  <URL> (55)
http://selleckchem.com/products/PD-98059.html

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>  <Name> (56)
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>  <Synonyms> (56)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (56)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (56)
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>  <CAS> (56)
755037-03-7

>  <URL> (56)
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M  END
>  <Mol_ID> (57)
107

>  <Formula> (57)
C24H25ClN6OS

>  <MolWeight> (57)
481.0129

>  <Cat> (57)
S1179

>  <Name> (57)
WZ8040

>  <Synonyms> (57)
N/A

>  <Target> (57)
EGFR

>  <Form> (57)
free base

>  <CAS> (57)
1214265-57-2

>  <URL> (57)
http://selleckchem.com/products/WZ8040.html

$$$$
ENMD-2076.cdx
csChFnd80/01142513072D

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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (58)
109

>  <Formula> (58)
C21H25N7

>  <MolWeight> (58)
375.4701

>  <Cat> (58)
S1181

>  <Name> (58)
ENMD-2076

>  <Synonyms> (58)
N/A

>  <Target> (58)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (58)
Tartaric Acid

>  <CAS> (58)
934353-76-1

>  <URL> (58)
http://selleckchem.com/products/enmd-2076.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (59)
110

>  <Formula> (59)
C35H46FN5O9S

>  <MolWeight> (59)
731.8312432

>  <Cat> (59)
S1183

>  <Name> (59)
Danoprevir (ITMN-191)

>  <Synonyms> (59)
RG7227

>  <Target> (59)
COVID-19,HCV Protease

>  <Form> (59)
free base

>  <CAS> (59)
850876-88-9

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

$$$$
Ritonavir.cdx
csChFnd80/01142513072D

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 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (60)
111

>  <Formula> (60)
C37H48N6O5S2

>  <MolWeight> (60)
720.94422

>  <Cat> (60)
S1185

>  <Name> (60)
Ritonavir (ABT-538)

>  <Synonyms> (60)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (60)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (60)
free base

>  <CAS> (60)
155213-67-5

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

$$$$
Aprepitant.cdx
csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9971    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (61)
114

>  <Formula> (61)
C23H21F7N4O3

>  <MolWeight> (61)
534.4266624

>  <Cat> (61)
S1189

>  <Name> (61)
Aprepitant (MK-0869)

>  <Synonyms> (61)
MK-0869, L-754030, Emend

>  <Target> (61)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

>  <Form> (61)
free base

>  <CAS> (61)
170729-80-3

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (62)
118

>  <Formula> (62)
C24H26N4O4

>  <MolWeight> (62)
434.48764

>  <Cat> (62)
S1194

>  <Name> (62)
CUDC-101

>  <Synonyms> (62)
N/A

>  <Target> (62)
EGFR,HDAC,HER2

>  <Form> (62)
free base

>  <CAS> (62)
1012054-59-9

>  <URL> (62)
http://selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (63)
120

>  <Formula> (63)
C10H12ClN5O3

>  <MolWeight> (63)
285.68698

>  <Cat> (63)
S1199

>  <Name> (63)
Cladribine (RWJ 26251)

>  <Synonyms> (63)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (63)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (63)
free base

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

>  <URL> (63)
http://selleckchem.com/products/Cladribine.html

$$$$
AV-951.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  2  0  0  0  0
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 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (64)
123

>  <Formula> (64)
C22H19ClN4O5

>  <MolWeight> (64)
454.86306

>  <Cat> (64)
S1207

>  <Name> (64)
Tivozanib (AV-951)

>  <Synonyms> (64)
KRN-951

>  <Target> (64)
c-Kit,PDGFR,VEGFR

>  <Form> (64)
free base

>  <CAS> (64)
475108-18-0

>  <URL> (64)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/01142513072D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (65)
124

>  <Formula> (65)
C27H30ClNO11

>  <MolWeight> (65)
579.9802

>  <Cat> (65)
S1208

>  <Name> (65)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (65)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (65)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (65)
Hydrochloride

>  <CAS> (65)
25316-40-9

>  <URL> (65)
http://selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (66)
125

>  <Formula> (66)
C4H3FN2O2

>  <MolWeight> (66)
130.0772232

>  <Cat> (66)
S1209

>  <Name> (66)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (66)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (66)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (66)
free base

>  <CAS> (66)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 30  2  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (67)
126

>  <Formula> (67)
C20H22N8O5

>  <MolWeight> (67)
454.43928

>  <Cat> (67)
S1210

>  <Name> (67)
Methotrexate (CL-14377)

>  <Synonyms> (67)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (67)
ADC Cytotoxin,DHFR

>  <Form> (67)
free base

>  <CAS> (67)
59-05-2

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

$$$$
OSI-930.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 26 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (68)
130

>  <Formula> (68)
C22H16F3N3O2S

>  <MolWeight> (68)
443.4415496

>  <Cat> (68)
S1220

>  <Name> (68)
OSI-930

>  <Synonyms> (68)
N/A

>  <Target> (68)
c-Kit,CSF-1R,VEGFR

>  <Form> (68)
free base

>  <CAS> (68)
728033-96-3

>  <URL> (68)
http://selleckchem.com/products/OSI-930.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
138

>  <Formula> (69)
C19H26O3

>  <MolWeight> (69)
302.40794

>  <Cat> (69)
S1233

>  <Name> (69)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (69)
NSC 659853, 2-ME2

>  <Target> (69)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (69)
free base

>  <CAS> (69)
362-07-2

>  <URL> (69)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
MP-470.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (70)
142

>  <Formula> (70)
C23H21N5O3S

>  <MolWeight> (70)
447.50954

>  <Cat> (70)
S1244

>  <Name> (70)
Amuvatinib (MP-470)

>  <Synonyms> (70)
HPK 56

>  <Target> (70)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (70)
free base

>  <CAS> (70)
850879-09-3

>  <URL> (70)
http://selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (71)
143

>  <Formula> (71)
C12H9F3N2O2

>  <MolWeight> (71)
270.2072696

>  <Cat> (71)
S1247

>  <Name> (71)
Leflunomide (HWA486)

>  <Synonyms> (71)
HWA486, RS-34821, SU101, Arava

>  <Target> (71)
AhR,Dehydrogenase

>  <Form> (71)
free base

>  <CAS> (71)
75706-12-6

>  <URL> (71)
http://selleckchem.com/products/Leflunomide.html

$$$$
nepafenac.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (72)
147

>  <Formula> (72)
C15H14N2O2

>  <MolWeight> (72)
254.28386

>  <Cat> (72)
S1255

>  <Name> (72)
Nepafenac

>  <Synonyms> (72)
AHR 9434, AL 6515

>  <Target> (72)
COX

>  <Form> (72)
free base

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

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

$$$$
Posaconazole.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (73)
148

>  <Formula> (73)
C37H42F2N8O4

>  <MolWeight> (73)
700.7773864

>  <Cat> (73)
S1257

>  <Name> (73)
Posaconazole (SCH 56592)

>  <Synonyms> (73)
SCH 56592,POS,Noxafil

>  <Target> (73)
P450 (e.g. CYP17)

>  <Form> (73)
free base

>  <CAS> (73)
171228-49-2

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

$$$$
Celecoxib.cdx
csChFnd80/01142513072D

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    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (74)
153

>  <Formula> (74)
C17H14F3N3O2S

>  <MolWeight> (74)
381.3721696

>  <Cat> (74)
S1261

>  <Name> (74)
Celecoxib?(SC 58635)

>  <Synonyms> (74)
Celebrex, Celebra,SC 58635

>  <Target> (74)
COX

>  <Form> (74)
free base

>  <CAS> (74)
169590-42-5

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

$$$$
PD173074.cdx
csChFnd80/01142513072D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
155

>  <Formula> (75)
C28H41N7O3

>  <MolWeight> (75)
523.67024

>  <Cat> (75)
S1264

>  <Name> (75)
PD173074

>  <Synonyms> (75)
N/A

>  <Target> (75)
Apoptosis related,FGFR,VEGFR

>  <Form> (75)
free base

>  <CAS> (75)
219580-11-7

>  <URL> (75)
http://selleckchem.com/products/PD-173074.html

$$$$
PLX-4032.cdx
csChFnd80/01142513072D

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (76)
157

>  <Formula> (76)
C23H18ClF2N3O3S

>  <MolWeight> (76)
489.9221264

>  <Cat> (76)
S1267

>  <Name> (76)
Vemurafenib (PLX4032)

>  <Synonyms> (76)
RG7204, RO5185426,PLX4032

>  <Target> (76)
Autophagy,Raf

>  <Form> (76)
free base

>  <CAS> (76)
918504-65-1

>  <URL> (76)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/01142513072D

 31 36  0  0  0  0  0  0  0  0999 V2000
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    2.2024    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (77)
158

>  <Formula> (77)
C28H28O3

>  <MolWeight> (77)
412.52012

>  <Cat> (77)
S1276

>  <Name> (77)
Adapalene

>  <Synonyms> (77)
CD-271

>  <Target> (77)
Retinoid Receptor

>  <Form> (77)
free base

>  <CAS> (77)
106685-40-9

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

$$$$
Budesonide.cdx
csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    4.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    6.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 15 17  1  1  0  0  0
 10 18  1  6  0  0  0
  9 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (78)
164

>  <Formula> (78)
C25H34O6

>  <MolWeight> (78)
430.53386

>  <Cat> (78)
S1286

>  <Name> (78)
Budesonide

>  <Synonyms> (78)
Labazenit

>  <Target> (78)
Glucocorticoid Receptor

>  <Form> (78)
free base

>  <CAS> (78)
51333-22-3

>  <URL> (78)
http://selleckchem.com/products/Budesonide.html

$$$$
Celastrol.cdx
csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (79)
167

>  <Formula> (79)
C29H38O4

>  <MolWeight> (79)
450.60962

>  <Cat> (79)
S1290

>  <Name> (79)
Celastrol (NSC 70931)

>  <Synonyms> (79)
Tripterine

>  <Target> (79)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (79)
free base

>  <CAS> (79)
34157-83-0

>  <URL> (79)
http://selleckchem.com/products/Celastrol.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (80)
168

>  <Formula> (80)
C21H27Cl3N2O3

>  <MolWeight> (80)
461.80968

>  <Cat> (80)
S1291

>  <Name> (80)
Cetirizine DiHCl

>  <Synonyms> (80)
Zyrtec, Reactine,UCB P071

>  <Target> (80)
Histamine Receptor

>  <Form> (80)
Dihydrochloride

>  <CAS> (80)
83881-52-1

>  <URL> (80)
http://selleckchem.com/products/Cetirizine-Dihydrochloride.html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (81)
172

>  <Formula> (81)
C17H22ClNO

>  <MolWeight> (81)
291.81568

>  <Cat> (81)
S1866

>  <Name> (81)
Diphenhydramine HCl

>  <Synonyms> (81)
N/A

>  <Target> (81)
Histamine Receptor

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
147-24-0

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (82)
174

>  <Formula> (82)
C10H8Cl3N3O

>  <MolWeight> (82)
292.54902

>  <Cat> (82)
S3172

>  <Name> (82)
Anagrelide HCl

>  <Synonyms> (82)
BL-4162A,BMY 26538-01

>  <Target> (82)
PDE

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
58579-51-4

>  <URL> (82)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
175

>  <Formula> (83)
C11H12N2O

>  <MolWeight> (83)
188.22578

>  <Cat> (83)
S3173

>  <Name> (83)
Antipyrine

>  <Synonyms> (83)
Phenazone,Phenazon

>  <Target> (83)
COX

>  <Form> (83)
free base

>  <CAS> (83)
60-80-0

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

$$$$
Deflazacort.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 21 17  1  0  0  0  0
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  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
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 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (84)
177

>  <Formula> (84)
C25H31NO6

>  <MolWeight> (84)
441.51674

>  <Cat> (84)
S1888

>  <Name> (84)
Deflazacort

>  <Synonyms> (84)
MDL 458

>  <Target> (84)
Glucocorticoid Receptor

>  <Form> (84)
free base

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

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

$$$$
Nizatidine.cdx
csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
178

>  <Formula> (85)
C12H21N5O2S2

>  <MolWeight> (85)
331.45744

>  <Cat> (85)
S1890

>  <Name> (85)
Nizatidine

>  <Synonyms> (85)
N/A

>  <Target> (85)
Histamine Receptor

>  <Form> (85)
free base

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

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

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
179

>  <Formula> (86)
C18H28ClNO2

>  <MolWeight> (86)
325.87342

>  <Cat> (86)
S2041

>  <Name> (86)
Dyclonine HCl

>  <Synonyms> (86)
Dyclocaine HCl

>  <Target> (86)
Sodium Channel

>  <Form> (86)
Hydrochloride

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

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (87)
180

>  <Formula> (87)
C10H14N2O4

>  <MolWeight> (87)
226.22916

>  <Cat> (87)
S1891

>  <Name> (87)
Carbidopa

>  <Synonyms> (87)
N/A

>  <Target> (87)
Decarboxylase

>  <Form> (87)
free base

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

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

$$$$

csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (88)
182

>  <Formula> (88)
C24H40N8O4

>  <MolWeight> (88)
504.6256

>  <Cat> (88)
S1895

>  <Name> (88)
Dipyridamole (NSC 515776)

>  <Synonyms> (88)
Persantine,NSC-515776

>  <Target> (88)
PDE

>  <Form> (88)
free base

>  <CAS> (88)
58-32-2

>  <URL> (88)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/01142513072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (89)
183

>  <Formula> (89)
CH4N2O2

>  <MolWeight> (89)
76.05466

>  <Cat> (89)
S1896

>  <Name> (89)
Hydroxyurea (NSC-32065)

>  <Synonyms> (89)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (89)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (89)
free base

>  <CAS> (89)
127-07-1

>  <URL> (89)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (90)
188

>  <Formula> (90)
C14H10Cl2NNaO2

>  <MolWeight> (90)
318.13047

>  <Cat> (90)
S1903

>  <Name> (90)
Diclofenac Sodium

>  <Synonyms> (90)
GP 45840

>  <Target> (90)
COX

>  <Form> (90)
Sodium Salt

>  <CAS> (90)
15307-79-6

>  <URL> (90)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (91)
189

>  <Formula> (91)
C6H9N3O3

>  <MolWeight> (91)
171.15396

>  <Cat> (91)
S1907

>  <Name> (91)
Metronidazole

>  <Synonyms> (91)
N/A

>  <Target> (91)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (91)
free base

>  <CAS> (91)
443-48-1

>  <URL> (91)
http://selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (92)
192

>  <Formula> (92)
C10H11N3O3S

>  <MolWeight> (92)
253.27764

>  <Cat> (92)
S1915

>  <Name> (92)
Sulfamethoxazole

>  <Synonyms> (92)
Ro 4-2130

>  <Target> (92)
Antibiotics,Bacterial

>  <Form> (92)
free base

>  <CAS> (92)
723-46-6

>  <URL> (92)
http://selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (93)
193

>  <Formula> (93)
C11H13N3O3S

>  <MolWeight> (93)
267.30422

>  <Cat> (93)
S1916

>  <Name> (93)
Sulfisoxazole

>  <Synonyms> (93)
NU-445

>  <Target> (93)
Bacterial

>  <Form> (93)
free base

>  <CAS> (93)
127-69-5

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

$$$$

csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (94)
194

>  <Formula> (94)
C25H30ClN3

>  <MolWeight> (94)
407.9788

>  <Cat> (94)
S1917

>  <Name> (94)
Crystal Violet

>  <Synonyms> (94)
Gentian Violet

>  <Target> (94)
Dyes

>  <Form> (94)
quaternary-N chloride salt

>  <CAS> (94)
548-62-9

>  <URL> (94)
http://selleckchem.com/products/Crystal-violet.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (95)
197

>  <Formula> (95)
C21H27FO6

>  <MolWeight> (95)
394.4338832

>  <Cat> (95)
S1933

>  <Name> (95)
Triamcinolone

>  <Synonyms> (95)
N/A

>  <Target> (95)
Glucocorticoid Receptor

>  <Form> (95)
free base

>  <CAS> (95)
124-94-7

>  <URL> (95)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Medetomidine hcl.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (96)
199

>  <Formula> (96)
C13H17ClN2

>  <MolWeight> (96)
236.74048

>  <Cat> (96)
S3060

>  <Name> (96)
Medetomidine HCl

>  <Synonyms> (96)
N/A

>  <Target> (96)
Adrenergic Receptor

>  <Form> (96)
HCl

>  <CAS> (96)
86347-15-1

>  <URL> (96)
http://selleckchem.com/products/medetomidine-hcl.html

$$$$
Floxuridine.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (97)
203

>  <Formula> (97)
C9H11FN2O5

>  <MolWeight> (97)
246.1924432

>  <Cat> (97)
S1299

>  <Name> (97)
Floxuridine (NSC 27640)

>  <Synonyms> (97)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (97)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (97)
free base

>  <CAS> (97)
50-91-9

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

$$$$
Mercaptopurine.cdx
csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (98)
208

>  <Formula> (98)
C5H4N4S

>  <MolWeight> (98)
152.17706

>  <Cat> (98)
S1305

>  <Name> (98)
Mercaptopurine (6-MP)

>  <Synonyms> (98)
6-MP

>  <Target> (98)
DNA/RNA Synthesis

>  <Form> (98)
free base

>  <CAS> (98)
50-44-2

>  <URL> (98)
http://selleckchem.com/products/Mercaptopurine.html

$$$$
ki16425.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4375    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4375    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (99)
209

>  <Formula> (99)
C23H23ClN2O5S

>  <MolWeight> (99)
474.95712

>  <Cat> (99)
S1315

>  <Name> (99)
Ki16425

>  <Synonyms> (99)
N/A

>  <Target> (99)
LPA Receptor

>  <Form> (99)
free base

>  <CAS> (99)
355025-24-0

>  <URL> (99)
http://selleckchem.com/products/Ki16425.html

$$$$
Dexamethasone.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (100)
212

>  <Formula> (100)
C22H29FO5

>  <MolWeight> (100)
392.4610632

>  <Cat> (100)
S1322

>  <Name> (100)
Dexamethasone (MK-125)

>  <Synonyms> (100)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (100)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (100)
free base

>  <CAS> (100)
50-02-2

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

$$$$
Etodolac.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (101)
214

>  <Formula> (101)
C17H21NO3

>  <MolWeight> (101)
287.35354

>  <Cat> (101)
S1328

>  <Name> (101)
Etodolac

>  <Synonyms> (101)
AY-24236

>  <Target> (101)
COX

>  <Form> (101)
free base

>  <CAS> (101)
41340-25-4

>  <URL> (101)
http://selleckchem.com/products/Etodolac.html

$$$$
Fluconazole.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (102)
215

>  <Formula> (102)
C13H12F2N6O

>  <MolWeight> (102)
306.2707864

>  <Cat> (102)
S1331

>  <Name> (102)
Fluconazole (UK 49858)

>  <Synonyms> (102)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (102)
Fungal,P450 (e.g. CYP17)

>  <Form> (102)
free base

>  <CAS> (102)
86386-73-4

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

$$$$
Gatifloxacin.cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 17 15  1  0  0  0  0
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M  END
>  <Mol_ID> (103)
219

>  <Formula> (103)
C19H22FN3O4

>  <MolWeight> (103)
375.3940832

>  <Cat> (103)
S1340

>  <Name> (103)
Gatifloxacin

>  <Synonyms> (103)
AM-1155, CG5501, BMS-206584

>  <Target> (103)
Topoisomerase

>  <Form> (103)
free base

>  <CAS> (103)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (104)
220

>  <Formula> (104)
C15H10O5

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270.2369

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S1342

>  <Name> (104)
Genistein (NPI 031L)

>  <Synonyms> (104)
NPI 031L

>  <Target> (104)
EGFR,Topoisomerase

>  <Form> (104)
free base

>  <CAS> (104)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/01142513072D

 32 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (105)
221

>  <Formula> (105)
C20H24O10

>  <MolWeight> (105)
424.39856

>  <Cat> (105)
S1343

>  <Name> (105)
Ginkgolide B

>  <Synonyms> (105)
BN52021

>  <Target> (105)
PAFR

>  <Form> (105)
free base

>  <CAS> (105)
15291-77-7

>  <URL> (105)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
222

>  <Formula> (106)
C24H34N4O5S

>  <MolWeight> (106)
490.61556

>  <Cat> (106)
S1344

>  <Name> (106)
Glimepiride

>  <Synonyms> (106)
HOE-490

>  <Target> (106)
Potassium Channel

>  <Form> (106)
free base

>  <CAS> (106)
93479-97-1

>  <URL> (106)
http://selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (107)
223

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C18H14N6O2

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TG100-115

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N/A

>  <Target> (107)
PI3K

>  <Form> (107)
free base

>  <CAS> (107)
677297-51-7

>  <URL> (107)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (108)
224

>  <Formula> (108)
C16H14F3N3O2S

>  <MolWeight> (108)
369.3614696

>  <Cat> (108)
S1354

>  <Name> (108)
Lansoprazole

>  <Synonyms> (108)
A-65006, AG-1749

>  <Target> (108)
ATPase,Proton Pump

>  <Form> (108)
free base

>  <CAS> (108)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (109)
226

>  <Formula> (109)
C22H23ClN2O2

>  <MolWeight> (109)
382.88322

>  <Cat> (109)
S1358

>  <Name> (109)
Loratadine (SCH29851)

>  <Synonyms> (109)
Alavert,Claritin,SCH29851

>  <Target> (109)
Histamine Receptor

>  <Form> (109)
free base

>  <CAS> (109)
79794-75-5

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

$$$$
mgcd265.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (110)
227

>  <Formula> (110)
C26H20FN5O2S2

>  <MolWeight> (110)
517.5977032

>  <Cat> (110)
S1361

>  <Name> (110)
MGCD-265 analog

>  <Synonyms> (110)
N/A

>  <Target> (110)
c-Met,RON,Tie-2,VEGFR

>  <Form> (110)
free base

>  <CAS> (110)
875337-44-3

>  <URL> (110)
https://www.selleckchem.com/products/mgcd-265-analog.html

$$$$
KI8751.cdx
csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (111)
229

>  <Formula> (111)
C24H18F3N3O4

>  <MolWeight> (111)
469.4126296

>  <Cat> (111)
S1363

>  <Name> (111)
Ki8751

>  <Synonyms> (111)
N/A

>  <Target> (111)
c-Kit,PDGFR,VEGFR

>  <Form> (111)
free base

>  <CAS> (111)
228559-41-9

>  <URL> (111)
http://selleckchem.com/products/Ki8751.html

$$$$
Acitretin.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9 10  2  0  0  0  0
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  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (112)
234

>  <Formula> (112)
C21H26O3

>  <MolWeight> (112)
326.42934

>  <Cat> (112)
S1368

>  <Name> (112)
Acitretin

>  <Synonyms> (112)
Etretin, RO 10-1670

>  <Target> (112)
Retinoid Receptor

>  <Form> (112)
free base

>  <CAS> (112)
55079-83-9

>  <URL> (112)
http://selleckchem.com/products/Acitretin.html

$$$$
Drospirenone.cdx
csChFnd80/01142513072D

 34 40  0  0  0  0  0  0  0  0999 V2000
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    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4248    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
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 18 13  1  0  0  0  0
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 19 17  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  6  0  0  0
 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
  9 32  1  1  0  0  0
 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (113)
236

>  <Formula> (113)
C24H30O3

>  <MolWeight> (113)
366.4932

>  <Cat> (113)
S1377

>  <Name> (113)
Drospirenone

>  <Synonyms> (113)
ZK 3059

>  <Target> (113)
Estrogen/progestogen Receptor

>  <Form> (113)
free base

>  <CAS> (113)
67392-87-4

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/01142513072D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (114)
237

>  <Formula> (114)
C37H48N4O5

>  <MolWeight> (114)
628.80082

>  <Cat> (114)
S1380

>  <Name> (114)
Lopinavir (ABT-378)

>  <Synonyms> (114)
ABT-378

>  <Target> (114)
COVID-19,HIV Protease

>  <Form> (114)
free base

>  <CAS> (114)
192725-17-0

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

$$$$
Meropenem.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6554    6.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0603    4.8157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0603    6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.3815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0502    7.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0502    3.8257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.3935    4.3057    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9964    4.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
238

>  <Formula> (115)
C17H25N3O5S

>  <MolWeight> (115)
383.4625

>  <Cat> (115)
S1381

>  <Name> (115)
Meropenem

>  <Synonyms> (115)
SM 7338

>  <Target> (115)
Antibiotics

>  <Form> (115)
free base

>  <CAS> (115)
96036-03-2

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (116)
239

>  <Formula> (116)
C18H21ClN2

>  <MolWeight> (116)
300.82574

>  <Cat> (116)
S1382

>  <Name> (116)
Mianserin HCl

>  <Synonyms> (116)
Bolvidon, Norval, Tolvon,ORG GB-94 HCl,Mianserin hydrochloride

>  <Target> (116)
Histamine Receptor

>  <Form> (116)
Hydrochloride

>  <CAS> (116)
21535-47-7

>  <URL> (116)
http://selleckchem.com/products/mianserin-hydrochloride.html

$$$$
Mosapride citrate.cdx
csChFnd80/01142513072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (117)
240

>  <Formula> (117)
C27H33ClFN3O10

>  <MolWeight> (117)
614.0164232

>  <Cat> (117)
S1385

>  <Name> (117)
Mosapride Citrate

>  <Synonyms> (117)
TAK-370, AS-4370, Gasmotin

>  <Target> (117)
5-HT Receptor

>  <Form> (117)
Citrate

>  <CAS> (117)
112885-42-4

>  <URL> (117)
http://selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/01142513072D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1686    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (118)
241

>  <Formula> (118)
C21H25N5O8S2

>  <MolWeight> (118)
539.5819

>  <Cat> (118)
S1386

>  <Name> (118)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (118)
Futhan, FUT-175

>  <Target> (118)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (118)
Dimesylate

>  <CAS> (118)
82956-11-4

>  <URL> (118)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0884    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (119)
243

>  <Formula> (119)
C17H19N3O3S

>  <MolWeight> (119)
345.41606

>  <Cat> (119)
S1389

>  <Name> (119)
Omeprazole

>  <Synonyms> (119)
N/A

>  <Target> (119)
ATPase,Autophagy,Proton Pump

>  <Form> (119)
free base

>  <CAS> (119)
73590-58-6

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

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (120)
244

>  <Formula> (120)
C18H20ClN3O

>  <MolWeight> (120)
329.8239

>  <Cat> (120)
S1390

>  <Name> (120)
Ondansetron HCl

>  <Synonyms> (120)
Ondemet, Emeset, Emetron,GR 38032F,SN 307

>  <Target> (120)
5-HT Receptor

>  <Form> (120)
Hydrochloride

>  <CAS> (120)
99614-01-4

>  <URL> (120)
http://selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pizotifen malate.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (121)
246

>  <Formula> (121)
C23H27NO5S

>  <MolWeight> (121)
429.52918

>  <Cat> (121)
S1394

>  <Name> (121)
Pizotifen Malate

>  <Synonyms> (121)
Sandomigran, pizotyline,BC-105

>  <Target> (121)
5-HT Receptor

>  <Form> (121)
Malate

>  <CAS> (121)
5189-11-7

>  <URL> (121)
http://selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (122)
247

>  <Formula> (122)
C14H12O3

>  <MolWeight> (122)
228.24328

>  <Cat> (122)
S1396

>  <Name> (122)
Resveratrol (SRT501)

>  <Synonyms> (122)
trans-Resveratrol,SRT501

>  <Target> (122)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (122)
free base

>  <CAS> (122)
501-36-0

>  <URL> (122)
http://selleckchem.com/products/Resveratrol.html

$$$$

csChFnd80/01142513072D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.8000   -7.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -9.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -7.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -9.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   -8.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -7.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -5.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021  -10.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715  -11.0854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3649  -10.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691  -12.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -9.4644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0594   -9.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0494   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4016   -9.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3916   -8.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439   -8.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0292   -6.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7338   -7.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0861   -7.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3715   -6.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9422   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3486   -6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5610   -5.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5610   -4.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7735   -6.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362   -8.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362  -10.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 16 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (123)
249

>  <Formula> (123)
C23H34N5O14P

>  <MolWeight> (123)
635.514921

>  <Cat> (123)
S1400

>  <Name> (123)
Tenofovir (GS 1278) Disoproxil Fumarate

>  <Synonyms> (123)
Tenofovir DF,GS-1278 Disoproxil Fumarate

>  <Target> (123)
HIV,Reverse Transcriptase

>  <Form> (123)
Fumarate

>  <CAS> (123)
202138-50-9

>  <URL> (123)
http://selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7838    3.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 19  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (124)
250

>  <Formula> (124)
C9H14N5O4P

>  <MolWeight> (124)
287.212321

>  <Cat> (124)
S1401

>  <Name> (124)
Tenofovir

>  <Synonyms> (124)
GS-1278

>  <Target> (124)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (124)
free base

>  <CAS> (124)
147127-20-6

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

$$$$
Tigecycline.cdx
csChFnd80/01142513072D

 44 47  0  0  0  0  0  0  0  0999 V2000
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3579    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
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 36 37  2  0  0  0  0
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M  END
>  <Mol_ID> (125)
252

>  <Formula> (125)
C29H39N5O8

>  <MolWeight> (125)
585.64866

>  <Cat> (125)
S1403

>  <Name> (125)
Tigecycline (GAR-936)

>  <Synonyms> (125)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (125)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (125)
free base

>  <CAS> (125)
220620-09-7

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

$$$$
bimatoprost.cdx
csChFnd80/01142513072D

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 13 12  1  1  0  0  0
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M  END
>  <Mol_ID> (126)
255

>  <Formula> (126)
C25H37NO4

>  <MolWeight> (126)
415.56558

>  <Cat> (126)
S1407

>  <Name> (126)
Bimatoprost

>  <Synonyms> (126)
AGN 192024

>  <Target> (126)
Prostaglandin Receptor

>  <Form> (126)
free base

>  <CAS> (126)
155206-00-1

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

$$$$
Linezolid.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
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M  END
>  <Mol_ID> (127)
256

>  <Formula> (127)
C16H20FN3O4

>  <MolWeight> (127)
337.3461032

>  <Cat> (127)
S1408

>  <Name> (127)
Linezolid (PNU-100766)

>  <Synonyms> (127)
Zyvoxid, Zyvoxam,PNU-100766

>  <Target> (127)
Antibiotics

>  <Form> (127)
free base

>  <CAS> (127)
165800-03-3

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

$$$$
Repaglinide.cdx
csChFnd80/01142513072D

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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (128)
262

>  <Formula> (128)
C27H36N2O4

>  <MolWeight> (128)
452.58574

>  <Cat> (128)
S1426

>  <Name> (128)
Repaglinide

>  <Synonyms> (128)
AG-EE 623 ZW

>  <Target> (128)
Potassium Channel

>  <Form> (128)
free base

>  <CAS> (128)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 13  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17  9  1  0  0  0  0
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  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (129)
263

>  <Formula> (129)
C16H21NO3

>  <MolWeight> (129)
275.34284

>  <Cat> (129)
S1430

>  <Name> (129)
Rolipram (ZK-62711)

>  <Synonyms> (129)
ZK-62711, SB 95952

>  <Target> (129)
PDE

>  <Form> (129)
free base

>  <CAS> (129)
61413-54-5

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

$$$$
Tranilast.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (130)
268

>  <Formula> (130)
C18H17NO5

>  <MolWeight> (130)
327.33128

>  <Cat> (130)
S1439

>  <Name> (130)
Tranilast (SB 252218)

>  <Synonyms> (130)
SB 252218, MK-341, Rizaben, MK 341, Tranpro

>  <Target> (130)
Immunology & Inflammation related

>  <Form> (130)
free base

>  <CAS> (130)
53902-12-8

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

$$$$
Voriconazole.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
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M  END
>  <Mol_ID> (131)
270

>  <Formula> (131)
C16H14F3N5O

>  <MolWeight> (131)
349.3104696

>  <Cat> (131)
S1442

>  <Name> (131)
Voriconazole (UK-109496)

>  <Synonyms> (131)
Vfend,UK-109496

>  <Target> (131)
Fungal,P450 (e.g. CYP17)

>  <Form> (131)
free base

>  <CAS> (131)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (132)
271

>  <Formula> (132)
C11H12N2O2S

>  <MolWeight> (132)
236.29018

>  <Cat> (132)
S1443

>  <Name> (132)
Zileuton (A-64077)

>  <Synonyms> (132)
A-64077, Abbott 64077, ZYFLO

>  <Target> (132)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (132)
free base

>  <CAS> (132)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (133)
272

>  <Formula> (133)
C21H22Cl2N4OS

>  <MolWeight> (133)
449.39658

>  <Cat> (133)
S1444

>  <Name> (133)
Ziprasidone HCl

>  <Synonyms> (133)
CP-88059

>  <Target> (133)
5-HT Receptor,Dopamine Receptor

>  <Form> (133)
Hydrochloride

>  <CAS> (133)
122883-93-6

>  <URL> (133)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
sp600125.cdx
csChFnd80/01142513072D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (134)
281

>  <Formula> (134)
C14H8N2O

>  <MolWeight> (134)
220.22612

>  <Cat> (134)
S1460

>  <Name> (134)
SP600125

>  <Synonyms> (134)
Nsc75890

>  <Target> (134)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (134)
free base

>  <CAS> (134)
129-56-6

>  <URL> (134)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (135)
282

>  <Formula> (135)
C19H16N2O5

>  <MolWeight> (135)
352.34074

>  <Cat> (135)
S1007

>  <Name> (135)
Roxadustat (FG-4592)

>  <Synonyms> (135)
ASP1517

>  <Target> (135)
Ferroptosis,HIF

>  <Form> (135)
free base

>  <CAS> (135)
808118-40-3

>  <URL> (135)
http://selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (136)
283

>  <Formula> (136)
C28H44O2

>  <MolWeight> (136)
412.64776

>  <Cat> (136)
S1467

>  <Name> (136)
Doxercalciferol

>  <Synonyms> (136)
1¦Á-hydroxyvitamin D2

>  <Target> (136)
Vitamin

>  <Form> (136)
free base

>  <CAS> (136)
54573-75-0

>  <URL> (136)
http://selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (137)
285

>  <Formula> (137)
C21H25ClFN3O4

>  <MolWeight> (137)
437.8923032

>  <Cat> (137)
S1465

>  <Name> (137)
Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (137)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (137)
Topoisomerase

>  <Form> (137)
Hydrochloride

>  <CAS> (137)
186826-86-8

>  <URL> (137)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (142)
294

>  <Formula> (142)
C40H50N8O6

>  <MolWeight> (142)
738.875

>  <Cat> (142)
S1482

>  <Name> (142)
Daclatasvir (BMS-790052)

>  <Synonyms> (142)
EBP883

>  <Target> (142)
HCV Protease

>  <Form> (142)
free base

>  <CAS> (142)
1009119-64-5

>  <URL> (142)
http://selleckchem.com/products/BMS-790052.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (143)
298

>  <Formula> (143)
C27H32N6

>  <MolWeight> (143)
440.58318

>  <Cat> (143)
S1486

>  <Name> (143)
AEE788 (NVP-AEE788)

>  <Synonyms> (143)
N/A

>  <Target> (143)
EGFR,HER2,VEGFR

>  <Form> (143)
free base

>  <CAS> (143)
497839-62-0

>  <URL> (143)
http://selleckchem.com/products/AEE788.html

$$$$
AP24534.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (144)
302

>  <Formula> (144)
C29H27F3N6O

>  <MolWeight> (144)
532.5594896

>  <Cat> (144)
S1490

>  <Name> (144)
Ponatinib (AP24534)

>  <Synonyms> (144)
AP24534

>  <Target> (144)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (144)
free base

>  <CAS> (144)
943319-70-8

>  <URL> (144)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (145)
303

>  <Formula> (145)
C10H12FN5O4

>  <MolWeight> (145)
285.2317832

>  <Cat> (145)
S1491

>  <Name> (145)
Fludarabine (NSC 118218)

>  <Synonyms> (145)
FaraA, Fludarabinum, NSC 118218

>  <Target> (145)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (145)
Free Base

>  <CAS> (145)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/01142513072D

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  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (146)
304

>  <Formula> (146)
C22H29FO5

>  <MolWeight> (146)
392.4610632

>  <Cat> (146)
S1500

>  <Name> (146)
Betamethasone

>  <Synonyms> (146)
NSC-39470, SCH-4831

>  <Target> (146)
Glucocorticoid Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
378-44-9

>  <URL> (146)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (147)
305

>  <Formula> (147)
C23H31NO7

>  <MolWeight> (147)
433.49474

>  <Cat> (147)
S1501

>  <Name> (147)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (147)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (147)
Apoptosis related,Dehydrogenase

>  <Form> (147)
free base

>  <CAS> (147)
128794-94-5

>  <URL> (147)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (148)
306

>  <Formula> (148)
C10H14N4O4

>  <MolWeight> (148)
254.24256

>  <Cat> (148)
S1504

>  <Name> (148)
Dyphylline

>  <Synonyms> (148)
Diprophylline

>  <Target> (148)
PDE

>  <Form> (148)
free base

>  <CAS> (148)
479-18-5

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

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (149)
307

>  <Formula> (149)
C13H17N5O8S2

>  <MolWeight> (149)
435.43278

>  <Cat> (149)
S1505

>  <Name> (149)
Aztreonam

>  <Synonyms> (149)
SQ 26776

>  <Target> (149)
Antibiotics,Bacterial

>  <Form> (149)
free base

>  <CAS> (149)
78110-38-0

>  <URL> (149)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/01142513072D

 85 85  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    8.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    8.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    4.2098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9362    3.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6267    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2682    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9097    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    7.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3346    9.8195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3346    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222   10.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (150)
309

>  <Formula> (150)
C62H111N11O12

>  <MolWeight> (150)
1202.61124

>  <Cat> (150)
S1514

>  <Name> (150)
Cyclosporine

>  <Synonyms> (150)
Neoral

>  <Target> (150)
Immunology & Inflammation related,phosphatase

>  <Form> (150)
free base

>  <CAS> (150)
79217-60-0

>  <URL> (150)
http://selleckchem.com/products/Cyclosporine.html

$$$$
P529.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (151)
311

>  <Formula> (151)
C24H22O6

>  <MolWeight> (151)
406.42788

>  <Cat> (151)
S2238

>  <Name> (151)
Palomid 529 (P529)

>  <Synonyms> (151)
SG 00529

>  <Target> (151)
mTOR

>  <Form> (151)
free base

>  <CAS> (151)
914913-88-5

>  <URL> (151)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
AC220.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (152)
315

>  <Formula> (152)
C29H32N6O4S

>  <MolWeight> (152)
560.66718

>  <Cat> (152)
S1526

>  <Name> (152)
Quizartinib (AC220)

>  <Synonyms> (152)
N/A

>  <Target> (152)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (152)
free base

>  <CAS> (152)
950769-58-1

>  <URL> (152)
http://selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (153)
316

>  <Formula> (153)
C10H8N2O2S2Zn

>  <MolWeight> (153)
317.70272

>  <Cat> (153)
S4075

>  <Name> (153)
Zinc Pyrithione

>  <Synonyms> (153)
OM-1563

>  <Target> (153)
Fungal,Proton Pump

>  <Form> (153)
free base

>  <CAS> (153)
13463-41-7

>  <URL> (153)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
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MEK

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free base

>  <CAS> (154)
1094614-84-2

>  <URL> (154)
http://selleckchem.com/products/BIX-02188.html

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N/A

>  <Target> (155)
ERK,MEK

>  <Form> (155)
free base

>  <CAS> (155)
1094614-85-3

>  <URL> (155)
http://selleckchem.com/products/BIX-02189.html

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2-Thiouracil

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Deracil,Thiouracil

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Hydroxylase

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free base

>  <CAS> (156)
141-90-2

>  <URL> (156)
http://selleckchem.com/products/2-thiouracil.html

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325

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C22H23FN6O5

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R406 (free base)

>  <Synonyms> (157)
N/A

>  <Target> (157)
Apoptosis related,FLT3,Syk

>  <Form> (157)
free base

>  <CAS> (157)
841290-80-0

>  <URL> (157)
http://selleckchem.com/products/R406(free-base).html

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 12 13  1  0  0  0  0
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 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
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  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (158)
326

>  <Formula> (158)
C17H14O4

>  <MolWeight> (158)
282.29066

>  <Cat> (158)
S1537

>  <Name> (158)
Vadimezan (ASA404)

>  <Synonyms> (158)
NSC 640488, DMXAA

>  <Target> (158)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (158)
free base

>  <CAS> (158)
117570-53-3

>  <URL> (158)
http://selleckchem.com/products/DMXAA(ASA404).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/01142513072D

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 55 67  1  1  0  0  0
M  END
>  <Mol_ID> (159)
330

>  <Formula> (159)
C47H73NO17

>  <MolWeight> (159)
924.07902

>  <Cat> (159)
S1636

>  <Name> (159)
Amphotericin B

>  <Synonyms> (159)
NSC 527017

>  <Target> (159)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (159)
free base

>  <CAS> (159)
1397-89-3

>  <URL> (159)
http://selleckchem.com/products/Amphotericin-B(Abelcet).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (160)
331

>  <Formula> (160)
C22H25Cl2N3O

>  <MolWeight> (160)
418.3594

>  <Cat> (160)
S2552

>  <Name> (160)
Azelastine HCl

>  <Synonyms> (160)
N/A

>  <Target> (160)
Histamine Receptor

>  <Form> (160)
Hydrochloride

>  <CAS> (160)
79307-93-0

>  <URL> (160)
http://selleckchem.com/products/azelastine.html

$$$$
Clarithromycin.cdx
csChFnd80/01142513072D

 52 54  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (161)
332

>  <Formula> (161)
C38H69NO13

>  <MolWeight> (161)
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>  <Cat> (161)
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>  <Name> (161)
Clarithromycin

>  <Synonyms> (161)
A-56268

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

>  <Form> (161)
free base

>  <CAS> (161)
81103-11-9

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

$$$$
EX527.cdx
csChFnd80/01142513072D

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C13H13ClN2O

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Selisistat (EX 527)

>  <Synonyms> (162)
SEN0014196

>  <Target> (162)
Sirtuin

>  <Form> (162)
free base

>  <CAS> (162)
49843-98-3

>  <URL> (162)
http://selleckchem.com/products/EX-527.html

$$$$
Ampicillin sodium.cdx
csChFnd80/01142513072D

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336

>  <Formula> (163)
C16H18N3NaO4S

>  <MolWeight> (163)
371.38659

>  <Cat> (163)
S3170

>  <Name> (163)
Ampicillin sodium

>  <Synonyms> (163)
D-(-)-¦Á-Aminobenzylpenicillin sodium salt

>  <Target> (163)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (163)
Sodium

>  <CAS> (163)
69-52-3

>  <URL> (163)
http://selleckchem.com/products/ampicillin-sodium.html

$$$$
KRN633.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (164)
337

>  <Formula> (164)
C20H21ClN4O4

>  <MolWeight> (164)
416.85814

>  <Cat> (164)
S1557

>  <Name> (164)
KRN 633

>  <Synonyms> (164)
N/A

>  <Target> (164)
VEGFR

>  <Form> (164)
free base

>  <CAS> (164)
286370-15-8

>  <URL> (164)
http://selleckchem.com/products/KRN-633.html

$$$$
AT7867.cdx
csChFnd80/01142513072D

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C20H20ClN3

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>  <Name> (165)
AT7867

>  <Synonyms> (165)
N/A

>  <Target> (165)
Akt,S6 Kinase

>  <Form> (165)
free base

>  <CAS> (165)
857531-00-1

>  <URL> (165)
http://selleckchem.com/products/AT7867.html

$$$$
BMS777607.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (166)
339

>  <Formula> (166)
C25H19ClF2N4O4

>  <MolWeight> (166)
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S1561

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BMS-777607

>  <Synonyms> (166)
BMS 817378

>  <Target> (166)
Axl,c-Met,RON,Tyro3

>  <Form> (166)
free base

>  <CAS> (166)
1025720-94-8

>  <URL> (166)
http://selleckchem.com/products/BMS-777607.html

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VX-809.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (167)
340

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C24H18F2N2O5

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Lumacaftor (VX-809)

>  <Synonyms> (167)
VRT 826809

>  <Target> (167)
CFTR

>  <Form> (167)
free base

>  <CAS> (167)
936727-05-8

>  <URL> (167)
http://selleckchem.com/products/VX-809.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (168)
341

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C13H11N3O4

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S1567

>  <Name> (168)
Pomalidomide (CC-4047)

>  <Synonyms> (168)
CC-4047

>  <Target> (168)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (168)
free base

>  <CAS> (168)
19171-19-8

>  <URL> (168)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/01142513072D

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>  <Formula> (169)
C16H13BrF3IN2O4

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>  <Cat> (169)
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>  <Name> (169)
PD318088

>  <Synonyms> (169)
N/A

>  <Target> (169)
MEK

>  <Form> (169)
free base

>  <CAS> (169)
391210-00-7

>  <URL> (169)
http://selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (170)
343

>  <Formula> (170)
C21H21NO2S

>  <MolWeight> (170)
351.46194

>  <Cat> (170)
S1569

>  <Name> (170)
Tazarotene

>  <Synonyms> (170)
AGN190168

>  <Target> (170)
Retinoid Receptor

>  <Form> (170)
free base

>  <CAS> (170)
118292-40-3

>  <URL> (170)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/01142513072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (171)
347

>  <Formula> (171)
C31H37N5O3

>  <MolWeight> (171)
527.65718

>  <Cat> (171)
S1574

>  <Name> (171)
Doramapimod (BIRB 796)

>  <Synonyms> (171)
N/A

>  <Target> (171)
JNK,p38 MAPK,Raf,Src

>  <Form> (171)
free base

>  <CAS> (171)
285983-48-4

>  <URL> (171)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (172)
348

>  <Formula> (172)
C26H21N3O2S

>  <MolWeight> (172)
439.52884

>  <Cat> (172)
S1577

>  <Name> (172)
Tie2 kinase inhibitor

>  <Synonyms> (172)
N/A

>  <Target> (172)
Tie-2

>  <Form> (172)
free base

>  <CAS> (172)
948557-43-5

>  <URL> (172)
http://selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Reserpine.cdx
csChFnd80/01142513072D

 47 52  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (173)
353

>  <Formula> (173)
C33H40N2O9

>  <MolWeight> (173)
608.6787

>  <Cat> (173)
S1601

>  <Name> (173)
Reserpine

>  <Synonyms> (173)
N/A

>  <Target> (173)
VMAT

>  <Form> (173)
free base

>  <CAS> (173)
50-55-5

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

$$$$

csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (174)
354

>  <Formula> (174)
C27H30Cl2F2N6O

>  <MolWeight> (174)
563.4695064

>  <Cat> (174)
S2686

>  <Name> (174)
NVP-BSK805 2HCl

>  <Synonyms> (174)
BSK805

>  <Target> (174)
JAK

>  <Form> (174)
HCl

>  <CAS> (174)
1092499-93-8 (free base)

>  <URL> (174)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (175)
356

>  <Formula> (175)
C14H13N5O5S2

>  <MolWeight> (175)
395.41352

>  <Cat> (175)
S1605

>  <Name> (175)
Cefdinir

>  <Synonyms> (175)
FK 482, PD 134393, CI-983

>  <Target> (175)
Antibiotics,Bacterial

>  <Form> (175)
free base

>  <CAS> (175)
91832-40-5

>  <URL> (175)
http://selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (176)
357

>  <Formula> (176)
C22H17ClN2

>  <MolWeight> (176)
344.83678

>  <Cat> (176)
S1606

>  <Name> (176)
Clotrimazole

>  <Synonyms> (176)
BAY b 5097, FB 5097

>  <Target> (176)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (176)
free base

>  <CAS> (176)
23593-75-1

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

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (177)
359

>  <Formula> (177)
C9H13BrN2O2

>  <MolWeight> (177)
261.11572

>  <Cat> (177)
S1608

>  <Name> (177)
Pyridostigmine Bromide

>  <Synonyms> (177)
N/A

>  <Target> (177)
AChR

>  <Form> (177)
Bromide

>  <CAS> (177)
101-26-8

>  <URL> (177)
http://selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/01142513072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (178)
360

>  <Formula> (178)
C4H6N2S

>  <MolWeight> (178)
114.16884

>  <Cat> (178)
S1609

>  <Name> (178)
Methimazole

>  <Synonyms> (178)
Tapazole, Thiamazole

>  <Target> (178)
Others

>  <Form> (178)
free base

>  <CAS> (178)
60-56-0

>  <URL> (178)
http://selleckchem.com/products/Methimazole(Tapazole).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (179)
362

>  <Formula> (179)
C29H35NO2

>  <MolWeight> (179)
429.5937

>  <Cat> (179)
S2606

>  <Name> (179)
Mifepristone (RU486)

>  <Synonyms> (179)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (179)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (179)
free base

>  <CAS> (179)
84371-65-3

>  <URL> (179)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
Artemether.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (180)
364

>  <Formula> (180)
C16H26O5

>  <MolWeight> (180)
298.37464

>  <Cat> (180)
S2264

>  <Name> (180)
Artemether

>  <Synonyms> (180)
SM-224, CGP 56696

>  <Target> (180)
ADC Cytotoxin,Anti-infection

>  <Form> (180)
free base

>  <CAS> (180)
71963-77-4

>  <URL> (180)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (181)
365

>  <Formula> (181)
C11H12N4O3S

>  <MolWeight> (181)
280.30298

>  <Cat> (181)
S1618

>  <Name> (181)
Sulfameter

>  <Synonyms> (181)
N/A

>  <Target> (181)
Bacterial

>  <Form> (181)
free base

>  <CAS> (181)
651-06-9

>  <URL> (181)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (182)
367

>  <Formula> (182)
C21H26O5

>  <MolWeight> (182)
358.42814

>  <Cat> (182)
S1622

>  <Name> (182)
Prednisone (NSC-10023)

>  <Synonyms> (182)
Adasone,NSC-10023

>  <Target> (182)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (182)
free base

>  <CAS> (182)
53-03-2

>  <URL> (182)
http://selleckchem.com/products/Prednisone.html

$$$$
Naproxen sodium.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (183)
369

>  <Formula> (183)
C14H13NaO3

>  <MolWeight> (183)
252.24099

>  <Cat> (183)
S1626

>  <Name> (183)
Naproxen Sodium

>  <Synonyms> (183)
RS-3650

>  <Target> (183)
COX

>  <Form> (183)
Sodium Salt

>  <CAS> (183)
26159-34-2

>  <URL> (183)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (184)
370

>  <Formula> (184)
C12H9N3O5S

>  <MolWeight> (184)
307.28196

>  <Cat> (184)
S1627

>  <Name> (184)
Nitazoxanide (NSC 697855)

>  <Synonyms> (184)
NTZ, NSC 697855

>  <Target> (184)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (184)
free base

>  <CAS> (184)
55981-09-4

>  <URL> (184)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (185)
371

>  <Formula> (185)
C24H31FO6

>  <MolWeight> (185)
434.4977432

>  <Cat> (185)
S1628

>  <Name> (185)
Triamcinolone Acetonide

>  <Synonyms> (185)
N/A

>  <Target> (185)
Glucocorticoid Receptor

>  <Form> (185)
free base

>  <CAS> (185)
76-25-5

>  <URL> (185)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (186)
373

>  <Formula> (186)
C5H4N4O

>  <MolWeight> (186)
136.11146

>  <Cat> (186)
S1630

>  <Name> (186)
Allopurinol

>  <Synonyms> (186)
N/A

>  <Target> (186)
ROS

>  <Form> (186)
Free Base

>  <CAS> (186)
315-30-0

>  <URL> (186)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (187)
374

>  <Formula> (187)
C5H4N4NaO+

>  <MolWeight> (187)
159.10123

>  <Cat> (187)
S1631

>  <Name> (187)
Allopurinol Sodium

>  <Synonyms> (187)
N/A

>  <Target> (187)
ROS

>  <Form> (187)
Sodium Salt

>  <CAS> (187)
17795-21-0

>  <URL> (187)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (188)
375

>  <Formula> (188)
C31H33N3O6S

>  <MolWeight> (188)
575.67522

>  <Cat> (188)
S1633

>  <Name> (188)
Zafirlukast (ICI-204219)

>  <Synonyms> (188)
ICI-204219

>  <Target> (188)
LTR

>  <Form> (188)
free base

>  <CAS> (188)
107753-78-6

>  <URL> (188)
http://selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (189)
376

>  <Formula> (189)
C13H18O2

>  <MolWeight> (189)
206.28082

>  <Cat> (189)
S1638

>  <Name> (189)
Ibuprofen (NSC 256857)

>  <Synonyms> (189)
Dolgesic,NSC 256857

>  <Target> (189)
COX

>  <Form> (189)
free base

>  <CAS> (189)
15687-27-1

>  <URL> (189)
http://selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (190)
377

>  <Formula> (190)
C12H15N3O2S

>  <MolWeight> (190)
265.3314

>  <Cat> (190)
S1640

>  <Name> (190)
Albendazole (SKF-62979)

>  <Synonyms> (190)
SKF-62979

>  <Target> (190)
ADC Cytotoxin,Microtubule Associated

>  <Form> (190)
free base

>  <CAS> (190)
54965-21-8

>  <URL> (190)
http://selleckchem.com/products/Albendazole(Albenza).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (191)
379

>  <Formula> (191)
C24H40O4

>  <MolWeight> (191)
392.572

>  <Cat> (191)
S1643

>  <Name> (191)
Ursodiol

>  <Synonyms> (191)
Ursodeoxycholic acid, UDCA

>  <Target> (191)
FXR

>  <Form> (191)
free base

>  <CAS> (191)
128-13-2

>  <URL> (191)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (192)
380

>  <Formula> (192)
C6H6N4O4

>  <MolWeight> (192)
198.13624

>  <Cat> (192)
S1644

>  <Name> (192)
Nitrofural

>  <Synonyms> (192)
Nitrofurazone

>  <Target> (192)
Anti-infection

>  <Form> (192)
free base

>  <CAS> (192)
59-87-0

>  <URL> (192)
http://selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (193)
381

>  <Formula> (193)
C16H14O3

>  <MolWeight> (193)
254.28056

>  <Cat> (193)
S1645

>  <Name> (193)
Ketoprofen

>  <Synonyms> (193)
RP-19583

>  <Target> (193)
COX

>  <Form> (193)
free base

>  <CAS> (193)
22071-15-4

>  <URL> (193)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (194)
382

>  <Formula> (194)
C10H13N5O4

>  <MolWeight> (194)
267.24132

>  <Cat> (194)
S1647

>  <Name> (194)
Adenosine

>  <Synonyms> (194)
N/A

>  <Target> (194)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (194)
free base

>  <CAS> (194)
58-61-7

>  <URL> (194)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (195)
383

>  <Formula> (195)
C15H22O5

>  <MolWeight> (195)
282.33218

>  <Cat> (195)
S1282

>  <Name> (195)
Artemisinin

>  <Synonyms> (195)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (195)
ADC Cytotoxin,Anti-infection

>  <Form> (195)
free base

>  <CAS> (195)
63968-64-9

>  <URL> (195)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (196)
384

>  <Formula> (196)
C19H28O8

>  <MolWeight> (196)
384.42082

>  <Cat> (196)
S2265

>  <Name> (196)
Artesunate (WR-256283)

>  <Synonyms> (196)
WR-256283

>  <Target> (196)
ADC Cytotoxin,STAT

>  <Form> (196)
free base

>  <CAS> (196)
88495-63-0

>  <URL> (196)
http://selleckchem.com/products/Artesunate.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (197)
387

>  <Formula> (197)
C10H14N2O5

>  <MolWeight> (197)
242.22856

>  <Cat> (197)
S1651

>  <Name> (197)
Telbivudine

>  <Synonyms> (197)
NV 02B

>  <Target> (197)
Reverse Transcriptase

>  <Form> (197)
free base

>  <CAS> (197)
3424-98-4

>  <URL> (197)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (198)
388

>  <Formula> (198)
C13H12O2

>  <MolWeight> (198)
200.23318

>  <Cat> (198)
S1652

>  <Name> (198)
Monobenzone

>  <Synonyms> (198)
Benoquin

>  <Target> (198)
Tyrosinase

>  <Form> (198)
free base

>  <CAS> (198)
103-16-2

>  <URL> (198)
http://selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (199)
389

>  <Formula> (199)
C20H28O2

>  <MolWeight> (199)
300.43512

>  <Cat> (199)
S1653

>  <Name> (199)
Tretinoin (NSC 122758)

>  <Synonyms> (199)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (199)
Retinoid Receptor

>  <Form> (199)
free base

>  <CAS> (199)
302-79-4

>  <URL> (199)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (200)
390

>  <Formula> (200)
C19H20N2O2

>  <MolWeight> (200)
308.3743

>  <Cat> (200)
S1654

>  <Name> (200)
Phenylbutazone

>  <Synonyms> (200)
Butazolidine

>  <Target> (200)
Immunology & Inflammation related

>  <Form> (200)
free base

>  <CAS> (200)
50-33-9

>  <URL> (200)
http://selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (201)
391

>  <Formula> (201)
C24H21F2NO3

>  <MolWeight> (201)
409.4252464

>  <Cat> (201)
S1655

>  <Name> (201)
Ezetimibe (SCH-58235)

>  <Synonyms> (201)
SCH-58235

>  <Target> (201)
LDL

>  <Form> (201)
free base

>  <CAS> (201)
163222-33-1

>  <URL> (201)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (202)
392

>  <Formula> (202)
C19H27N3O5S2

>  <MolWeight> (202)
441.56478

>  <Cat> (202)
S1658

>  <Name> (202)
Dofetilide

>  <Synonyms> (202)
UK-68798

>  <Target> (202)
Potassium Channel

>  <Form> (202)
free base

>  <CAS> (202)
115256-11-6

>  <URL> (202)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (203)
395

>  <Formula> (203)
C4H4FN3O

>  <MolWeight> (203)
129.0924632

>  <Cat> (203)
S1666

>  <Name> (203)
Flucytosine

>  <Synonyms> (203)
5-Fluorocytosine, 5-FC, NSC 103805, Ro 2-9915

>  <Target> (203)
Fungal

>  <Form> (203)
free base

>  <CAS> (203)
2022-85-7

>  <URL> (203)
http://selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (204)
396

>  <Formula> (204)
C24H31ClO7

>  <MolWeight> (204)
466.95174

>  <Cat> (204)
S1669

>  <Name> (204)
Loteprednol etabonate

>  <Synonyms> (204)
N/A

>  <Target> (204)
Glucocorticoid Receptor

>  <Form> (204)
free base

>  <CAS> (204)
82034-46-6

>  <URL> (204)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (205)
398

>  <Formula> (205)
C16H24N10O4

>  <MolWeight> (205)
420.42636

>  <Cat> (205)
S1673

>  <Name> (205)
Aminophylline

>  <Synonyms> (205)
Phyllocontin

>  <Target> (205)
PDE

>  <Form> (205)
Ethylenediamine

>  <CAS> (205)
317-34-0

>  <URL> (205)
http://selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (206)
399

>  <Formula> (206)
C21H36ClNO

>  <MolWeight> (206)
353.96964

>  <Cat> (206)
S1676

>  <Name> (206)
Amorolfine HCl

>  <Synonyms> (206)
Ro 14-4767 HCl

>  <Target> (206)
Fungal

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
78613-38-4

>  <URL> (206)
http://selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (207)
400

>  <Formula> (207)
C11H12Cl2N2O5

>  <MolWeight> (207)
323.12938

>  <Cat> (207)
S1677

>  <Name> (207)
Chloramphenicol

>  <Synonyms> (207)
Chloromycetin

>  <Target> (207)
Antibiotics for Plant Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (207)
free base

>  <CAS> (207)
56-75-7

>  <URL> (207)
http://selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (208)
401

>  <Formula> (208)
C10H20N2S4

>  <MolWeight> (208)
296.5392

>  <Cat> (208)
S1680

>  <Name> (208)
Disulfiram (NSC 190940)

>  <Synonyms> (208)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (208)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (208)
free base

>  <CAS> (208)
97-77-8

>  <URL> (208)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (209)
402

>  <Formula> (209)
C7H7NO3

>  <MolWeight> (209)
153.13538

>  <Cat> (209)
S1681

>  <Name> (209)
Mesalamine (5-ASA)

>  <Synonyms> (209)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (209)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (209)
free base

>  <CAS> (209)
89-57-6

>  <URL> (209)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (210)
403

>  <Formula> (210)
C20H30BrNO3

>  <MolWeight> (210)
412.3611

>  <Cat> (210)
S1683

>  <Name> (210)
Ipratropium Bromide

>  <Synonyms> (210)
N/A

>  <Target> (210)
AChR

>  <Form> (210)
Bromide

>  <CAS> (210)
22254-24-6

>  <URL> (210)
http://selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (211)
404

>  <Formula> (211)
C28H37FO7

>  <MolWeight> (211)
504.5875832

>  <Cat> (211)
S1688

>  <Name> (211)
Betamethasone Dipropionate

>  <Synonyms> (211)
SCH 11460

>  <Target> (211)
Glucocorticoid Receptor

>  <Form> (211)
Free Base

>  <CAS> (211)
5593-20-4

>  <URL> (211)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (212)
405

>  <Formula> (212)
C22H28O5

>  <MolWeight> (212)
372.45472

>  <Cat> (212)
S1689

>  <Name> (212)
Meprednisone

>  <Synonyms> (212)
NSC 527579, SCH 4358

>  <Target> (212)
Glucocorticoid Receptor

>  <Form> (212)
free base

>  <CAS> (212)
1247-42-3

>  <URL> (212)
http://selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (213)
406

>  <Formula> (213)
C27H37FO6

>  <MolWeight> (213)
476.5774832

>  <Cat> (213)
S1690

>  <Name> (213)
Betamethasone Valerate

>  <Synonyms> (213)
N/A

>  <Target> (213)
Glucocorticoid Receptor

>  <Form> (213)
free base

>  <CAS> (213)
2152-44-5

>  <URL> (213)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (214)
407

>  <Formula> (214)
C19H24N2O2

>  <MolWeight> (214)
312.40606

>  <Cat> (214)
S1691

>  <Name> (214)
Praziquantel

>  <Synonyms> (214)
N/A

>  <Target> (214)
COVID-19,Parasite

>  <Form> (214)
free base

>  <CAS> (214)
55268-74-1

>  <URL> (214)
http://selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (215)
411

>  <Formula> (215)
C21H30O5

>  <MolWeight> (215)
362.4599

>  <Cat> (215)
S1696

>  <Name> (215)
Hydrocortisone (NSC 10483)

>  <Synonyms> (215)
Cortisol

>  <Target> (215)
Glucocorticoid Receptor

>  <Form> (215)
free base

>  <CAS> (215)
50-23-7

>  <URL> (215)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (216)
412

>  <Formula> (216)
C24H32O6

>  <MolWeight> (216)
416.50728

>  <Cat> (216)
S1701

>  <Name> (216)
Desonide

>  <Synonyms> (216)
N/A

>  <Target> (216)
Glucocorticoid Receptor

>  <Form> (216)
free base

>  <CAS> (216)
638-94-8

>  <URL> (216)
http://selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (217)
413

>  <Formula> (217)
C10H12N4O3

>  <MolWeight> (217)
236.22728

>  <Cat> (217)
S1702

>  <Name> (217)
Didanosine

>  <Synonyms> (217)
N/A

>  <Target> (217)
Reverse Transcriptase

>  <Form> (217)
free base

>  <CAS> (217)
69655-05-6

>  <URL> (217)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (218)
416

>  <Formula> (218)
C8H11N3O3S

>  <MolWeight> (218)
229.25624

>  <Cat> (218)
S1706

>  <Name> (218)
Lamivudine (BCH-189)

>  <Synonyms> (218)
GR109714X, BCH-189

>  <Target> (218)
COVID-19,Reverse Transcriptase

>  <Form> (218)
free base

>  <CAS> (218)
134678-17-4

>  <URL> (218)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (219)
417

>  <Formula> (219)
C18H24O2

>  <MolWeight> (219)
272.38196

>  <Cat> (219)
S1709

>  <Name> (219)
Estradiol

>  <Synonyms> (219)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (219)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (219)
free base

>  <CAS> (219)
50-28-2

>  <URL> (219)
http://selleckchem.com/products/Estradiol.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15  9  2  0  0  0  0
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 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (220)
420

>  <Formula> (220)
C15H13N3O4S

>  <MolWeight> (220)
331.34642

>  <Cat> (220)
S1713

>  <Name> (220)
Piroxicam

>  <Synonyms> (220)
CP 16171

>  <Target> (220)
COX

>  <Form> (220)
free base

>  <CAS> (220)
36322-90-4

>  <URL> (220)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (221)
422

>  <Formula> (221)
C23H28ClN3O5S

>  <MolWeight> (221)
494.00352

>  <Cat> (221)
S1716

>  <Name> (221)
Glyburide (Glibenclamide)

>  <Synonyms> (221)
Glibenclamide

>  <Target> (221)
Potassium Channel

>  <Form> (221)
free base

>  <CAS> (221)
10238-21-8

>  <URL> (221)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/01142513072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (222)
423

>  <Formula> (222)
C20H32N5O8P

>  <MolWeight> (222)
501.470541

>  <Cat> (222)
S1718

>  <Name> (222)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (222)
GS 0840

>  <Target> (222)
Reverse Transcriptase

>  <Form> (222)
free base

>  <CAS> (222)
142340-99-6

>  <URL> (222)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (223)
424

>  <Formula> (223)
C9H13N3O3

>  <MolWeight> (223)
211.21782

>  <Cat> (223)
S1719

>  <Name> (223)
Zalcitabine

>  <Synonyms> (223)
NSC 606170, Ro 24-2027/000

>  <Target> (223)
Reverse Transcriptase

>  <Form> (223)
free base

>  <CAS> (223)
7481-89-2

>  <URL> (223)
http://selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (224)
425

>  <Formula> (224)
C9H7N7O2S

>  <MolWeight> (224)
277.26258

>  <Cat> (224)
S1721

>  <Name> (224)
Azathioprine

>  <Synonyms> (224)
BW 57-322

>  <Target> (224)
Rho

>  <Form> (224)
free base

>  <CAS> (224)
446-86-6

>  <URL> (224)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (225)
426

>  <Formula> (225)
C19H16ClNO4

>  <MolWeight> (225)
357.78764

>  <Cat> (225)
S1723

>  <Name> (225)
Indomethacin (NSC-77541)

>  <Synonyms> (225)
Indometacin,NSC-77541

>  <Target> (225)
COX

>  <Form> (225)
free base

>  <CAS> (225)
53-86-1

>  <URL> (225)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (226)
430

>  <Formula> (226)
C22H30O5

>  <MolWeight> (226)
374.4706

>  <Cat> (226)
S1733

>  <Name> (226)
Methylprednisolone (NSC-19987)

>  <Synonyms> (226)
NSC-19987,U 7532

>  <Target> (226)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (226)
free base

>  <CAS> (226)
83-43-2

>  <URL> (226)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (227)
431

>  <Formula> (227)
C14H13N3O4S2

>  <MolWeight> (227)
351.40072

>  <Cat> (227)
S1734

>  <Name> (227)
Meloxicam

>  <Synonyms> (227)
N/A

>  <Target> (227)
COX

>  <Form> (227)
free base

>  <CAS> (227)
71125-38-7

>  <URL> (227)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/01142513072D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (228)
432

>  <Formula> (228)
C2H5NaO3S2

>  <MolWeight> (228)
164.17907

>  <Cat> (228)
S1735

>  <Name> (228)
Mesna

>  <Synonyms> (228)
N/A

>  <Target> (228)
Others

>  <Form> (228)
Sodium Salt

>  <CAS> (228)
19767-45-4

>  <URL> (228)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/01142513072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (229)
435

>  <Formula> (229)
C10H7N3S

>  <MolWeight> (229)
201.24768

>  <Cat> (229)
S1739

>  <Name> (229)
Thiabendazole

>  <Synonyms> (229)
N/A

>  <Target> (229)
P450 (e.g. CYP17)

>  <Form> (229)
free base

>  <CAS> (229)
148-79-8

>  <URL> (229)
http://selleckchem.com/products/Thiabendazole.html

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (230)
436

>  <Formula> (230)
C10H14O4

>  <MolWeight> (230)
198.21576

>  <Cat> (230)
S1740

>  <Name> (230)
Guaifenesin

>  <Synonyms> (230)
N/A

>  <Target> (230)
Others

>  <Form> (230)
free base

>  <CAS> (230)
93-14-1

>  <URL> (230)
http://selleckchem.com/products/Guaifenesin(Guaiphenesin).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/01142513072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (231)
437

>  <Formula> (231)
C15H14N4O

>  <MolWeight> (231)
266.29786

>  <Cat> (231)
S1742

>  <Name> (231)
Nevirapine (NSC 641530)

>  <Synonyms> (231)
NSC 641530,NVP

>  <Target> (231)
Reverse Transcriptase

>  <Form> (231)
free base

>  <CAS> (231)
129618-40-2

>  <URL> (231)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (232)
441

>  <Formula> (232)
C5H5N3O

>  <MolWeight> (232)
123.1127

>  <Cat> (232)
S1762

>  <Name> (232)
Pyrazinamide

>  <Synonyms> (232)
Pyrazinoic Acid Amide

>  <Target> (232)
Bacterial

>  <Form> (232)
free base

>  <CAS> (232)
98-96-4

>  <URL> (232)
http://selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/01142513072D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (233)
443

>  <Formula> (233)
C25H28N6O7S3

>  <MolWeight> (233)
620.72082

>  <Cat> (233)
S1768

>  <Name> (233)
Cefditoren Pivoxil

>  <Synonyms> (233)
ME-1207

>  <Target> (233)
Antibiotics,Bacterial

>  <Form> (233)
free base

>  <CAS> (233)
117467-28-4

>  <URL> (233)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (234)
444

>  <Formula> (234)
C10H10N4O2S

>  <MolWeight> (234)
250.277

>  <Cat> (234)
S1770

>  <Name> (234)
Sulfadiazine

>  <Synonyms> (234)
N/A

>  <Target> (234)
Antibiotics

>  <Form> (234)
free base

>  <CAS> (234)
68-35-9

>  <URL> (234)
http://selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (235)
445

>  <Formula> (235)
C18H18ClNS

>  <MolWeight> (235)
315.86022

>  <Cat> (235)
S1771

>  <Name> (235)
Chlorprothixene

>  <Synonyms> (235)
Minithixen,Truxal

>  <Target> (235)
Dopamine Receptor

>  <Form> (235)
free base

>  <CAS> (235)
113-59-7

>  <URL> (235)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
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 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 13  1  0  0  0  0
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 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (236)
446

>  <Formula> (236)
C22H24N2O9

>  <MolWeight> (236)
460.43396

>  <Cat> (236)
S1773

>  <Name> (236)
Oxytetracycline (Terramycin)

>  <Synonyms> (236)
Terramycin

>  <Target> (236)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (236)
free base

>  <CAS> (236)
79-57-2

>  <URL> (236)
http://selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (237)
447

>  <Formula> (237)
C5H5N5S

>  <MolWeight> (237)
167.1917

>  <Cat> (237)
S1774

>  <Name> (237)
Thioguanine (NSC 752)

>  <Synonyms> (237)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (237)
DNA Methyltransferase

>  <Form> (237)
free base

>  <CAS> (237)
154-42-7

>  <URL> (237)
http://selleckchem.com/products/Thioguanine.html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (238)
449

>  <Formula> (238)
C8H10N2S

>  <MolWeight> (238)
166.2434

>  <Cat> (238)
S1777

>  <Name> (238)
Ethionamide

>  <Synonyms> (238)
Bayer 5312

>  <Target> (238)
Antibiotics

>  <Form> (238)
free base

>  <CAS> (238)
536-33-4

>  <URL> (238)
http://selleckchem.com/products/Ethionamide.html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (239)
452

>  <Formula> (239)
C10H13N5O4

>  <MolWeight> (239)
267.24132

>  <Cat> (239)
S1784

>  <Name> (239)
Vidarabine

>  <Synonyms> (239)
N/A

>  <Target> (239)
DNA/RNA Synthesis

>  <Form> (239)
free base

>  <CAS> (239)
5536-17-4

>  <URL> (239)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/01142513072D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
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 18 23  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
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 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
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 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
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 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (240)
454

>  <Formula> (240)
C43H51N3O11

>  <MolWeight> (240)
785.87854

>  <Cat> (240)
S1790

>  <Name> (240)
Rifaximin

>  <Synonyms> (240)
N/A

>  <Target> (240)
DNA/RNA Synthesis

>  <Form> (240)
free base

>  <CAS> (240)
80621-81-4

>  <URL> (240)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (241)
455

>  <Formula> (241)
C25H38O5

>  <MolWeight> (241)
418.56622

>  <Cat> (241)
S1792

>  <Name> (241)
Simvastatin (MK 733)

>  <Synonyms> (241)
MK-0733, MK 733

>  <Target> (241)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (241)
free base

>  <CAS> (241)
79902-63-9

>  <URL> (241)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (242)
456

>  <Formula> (242)
C23H32N2O5

>  <MolWeight> (242)
416.51058

>  <Cat> (242)
S1793

>  <Name> (242)
Ramipril

>  <Synonyms> (242)
HOE-498

>  <Target> (242)
ACE,RAAS

>  <Form> (242)
free base

>  <CAS> (242)
87333-19-5

>  <URL> (242)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (243)
459

>  <Formula> (243)
C13H23ClN4O3S

>  <MolWeight> (243)
350.86472

>  <Cat> (243)
S1801

>  <Name> (243)
Ranitidine Hydrochloride

>  <Synonyms> (243)
AH19065

>  <Target> (243)
Histamine Receptor

>  <Form> (243)
Hydrochloride

>  <CAS> (243)
66357-59-3

>  <URL> (243)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acyclovir.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (244)
461

>  <Formula> (244)
C8H11N5O3

>  <MolWeight> (244)
225.20464

>  <Cat> (244)
S1807

>  <Name> (244)
Aciclovir (BW 248U)

>  <Synonyms> (244)
Acyclovir, Acycloguanosine, Zovirax, ACV, NSC 645011,BW 248U

>  <Target> (244)
Antiviral,Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (244)
free base

>  <CAS> (244)
59277-89-3

>  <URL> (244)
http://selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (245)
467

>  <Formula> (245)
C9H5Cl2NO

>  <MolWeight> (245)
214.0481

>  <Cat> (245)
S1839

>  <Name> (245)
Chloroxine

>  <Synonyms> (245)
N/A

>  <Target> (245)
Bacterial

>  <Form> (245)
free base

>  <CAS> (245)
773-76-2

>  <URL> (245)
http://selleckchem.com/products/Chloroxine.html

$$$$
cimetidine.cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (246)
470

>  <Formula> (246)
C10H16N6S

>  <MolWeight> (246)
252.33924

>  <Cat> (246)
S1845

>  <Name> (246)
Cimetidine

>  <Synonyms> (246)
SKF-92334

>  <Target> (246)
Histamine Receptor

>  <Form> (246)
free base

>  <CAS> (246)
51481-61-9

>  <URL> (246)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (247)
471

>  <Formula> (247)
C25H30ClNO5

>  <MolWeight> (247)
459.9624

>  <Cat> (247)
S1847

>  <Name> (247)
Clemastine (HS-592) fumarate

>  <Synonyms> (247)
HS-592 fumarate, Meclastine fumarate

>  <Target> (247)
Autophagy,Histamine Receptor,mTOR

>  <Form> (247)
Fumarate

>  <CAS> (247)
14976-57-9

>  <URL> (247)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Methylthiouracil.cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (248)
473

>  <Formula> (248)
C5H6N2OS

>  <MolWeight> (248)
142.17894

>  <Cat> (248)
S3138

>  <Name> (248)
Methylthiouracil

>  <Synonyms> (248)
NSC-193526, NSC-9378,MTU

>  <Target> (248)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (248)
free base

>  <CAS> (248)
56-04-2

>  <URL> (248)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (249)
474

>  <Formula> (249)
C6H7N3O

>  <MolWeight> (249)
137.13928

>  <Cat> (249)
S1937

>  <Name> (249)
Isoniazid

>  <Synonyms> (249)
N/A

>  <Target> (249)
Fatty Acid Synthase

>  <Form> (249)
free base

>  <CAS> (249)
54-85-3

>  <URL> (249)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (250)
477

>  <Formula> (250)
C11H8O2

>  <MolWeight> (250)
172.18002

>  <Cat> (250)
S1949

>  <Name> (250)
Menadione (NSC 4170)

>  <Synonyms> (250)
Vitamin K3,NSC 4170

>  <Target> (250)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (250)
free base

>  <CAS> (250)
58-27-5

>  <URL> (250)
http://selleckchem.com/products/Menadione.html

$$$$
Methoxsalen.cdx
csChFnd80/01142513072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (251)
479

>  <Formula> (251)
C12H8O4

>  <MolWeight> (251)
216.18952

>  <Cat> (251)
S1952

>  <Name> (251)
Methoxsalen

>  <Synonyms> (251)
Xanthotoxin, NCI-C55903

>  <Target> (251)
P450 (e.g. CYP17)

>  <Form> (251)
free base

>  <CAS> (251)
298-81-7

>  <URL> (251)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Miconazole nitrate.cdx
csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (252)
480

>  <Formula> (252)
C18H15Cl4N3O4

>  <MolWeight> (252)
479.1414

>  <Cat> (252)
S1956

>  <Name> (252)
Miconazole Nitrate

>  <Synonyms> (252)
NSC 169434 Nitrate

>  <Target> (252)
Fungal

>  <Form> (252)
Nitrate

>  <CAS> (252)
22832-87-7

>  <URL> (252)
http://selleckchem.com/products/Miconazole-nitrate.html

$$$$
Nicorandil.cdx
csChFnd80/01142513072D

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    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (253)
483

>  <Formula> (253)
C8H9N3O4

>  <MolWeight> (253)
211.17476

>  <Cat> (253)
S1971

>  <Name> (253)
Nicorandil

>  <Synonyms> (253)
SG-75

>  <Target> (253)
Potassium Channel

>  <Form> (253)
free base

>  <CAS> (253)
65141-46-0

>  <URL> (253)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
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 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (254)
486

>  <Formula> (254)
C18H24BrNO4

>  <MolWeight> (254)
398.29146

>  <Cat> (254)
S1978

>  <Name> (254)
Methscopolamine

>  <Synonyms> (254)
N/A

>  <Target> (254)
AChR

>  <Form> (254)
quaternary-N bromide salt

>  <CAS> (254)
155-41-9

>  <URL> (254)
http://selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (255)
488

>  <Formula> (255)
C23H23ClFNO5

>  <MolWeight> (255)
447.8838232

>  <Cat> (255)
S2001

>  <Name> (255)
Elvitegravir (JTK-303)

>  <Synonyms> (255)
GS-9137,JTK-303,D06677

>  <Target> (255)
Integrase

>  <Form> (255)
free base

>  <CAS> (255)
697761-98-1

>  <URL> (255)
http://selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (256)
489

>  <Formula> (256)
C29H41F2N5O

>  <MolWeight> (256)
513.6655464

>  <Cat> (256)
S2003

>  <Name> (256)
Maraviroc (UK-427857)

>  <Synonyms> (256)
Celsentri,UK-427857

>  <Target> (256)
CCR,HIV

>  <Form> (256)
free base

>  <CAS> (256)
376348-65-1

>  <URL> (256)
http://selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (257)
490

>  <Formula> (257)
C20H21FN6O5

>  <MolWeight> (257)
444.4163432

>  <Cat> (257)
S2005

>  <Name> (257)
Raltegravir (MK-0518)

>  <Synonyms> (257)
MK-0518

>  <Target> (257)
Integrase

>  <Form> (257)
free base

>  <CAS> (257)
518048-05-0

>  <URL> (257)
http://selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (258)
491

>  <Formula> (258)
C12H13ClN4

>  <MolWeight> (258)
248.71142

>  <Cat> (258)
S2006

>  <Name> (258)
Pyrimethamine

>  <Synonyms> (258)
RP 4753

>  <Target> (258)
DHFR

>  <Form> (258)
free base

>  <CAS> (258)
58-14-0

>  <URL> (258)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (259)
492

>  <Formula> (259)
C20H17FO3S

>  <MolWeight> (259)
356.4105832

>  <Cat> (259)
S2007

>  <Name> (259)
Sulindac

>  <Synonyms> (259)
MK-231

>  <Target> (259)
COX

>  <Form> (259)
free base

>  <CAS> (259)
38194-50-2

>  <URL> (259)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Sclareolide.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (260)
493

>  <Formula> (260)
C16H26O2

>  <MolWeight> (260)
250.37644

>  <Cat> (260)
S2355

>  <Name> (260)
Sclareolide

>  <Synonyms> (260)
Norambreinolide

>  <Target> (260)
Others

>  <Form> (260)
free base

>  <CAS> (260)
564-20-5

>  <URL> (260)
http://selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Silibinin.cdx
csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (261)
495

>  <Formula> (261)
C25H22O10

>  <MolWeight> (261)
482.43618

>  <Cat> (261)
S2357

>  <Name> (261)
Silibinin (NSC 651520)

>  <Synonyms> (261)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (261)
Others

>  <Form> (261)
free base

>  <CAS> (261)
22888-70-6

>  <URL> (261)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (262)
496

>  <Formula> (262)
C25H22O10

>  <MolWeight> (262)
482.43618

>  <Cat> (262)
S2358

>  <Name> (262)
Silymarin

>  <Synonyms> (262)
Silybin B

>  <Target> (262)
Antioxidant

>  <Form> (262)
free base

>  <CAS> (262)
65666-07-1

>  <URL> (262)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (263)
497

>  <Formula> (263)
C19H23NO4

>  <MolWeight> (263)
329.39022

>  <Cat> (263)
S2359

>  <Name> (263)
Sinomenine

>  <Synonyms> (263)
Cucoline, Kukoline

>  <Target> (263)
Immunology & Inflammation related

>  <Form> (263)
free base

>  <CAS> (263)
115-53-7

>  <URL> (263)
http://selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (264)
499

>  <Formula> (264)
C20H20O7

>  <MolWeight> (264)
372.3686

>  <Cat> (264)
S2363

>  <Name> (264)
Tangeretin

>  <Synonyms> (264)
Tangeritin

>  <Target> (264)
Antioxidant

>  <Form> (264)
free base

>  <CAS> (264)
481-53-8

>  <URL> (264)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (265)
500

>  <Formula> (265)
C18H12O3

>  <MolWeight> (265)
276.28608

>  <Cat> (265)
S2364

>  <Name> (265)
Tanshinone I

>  <Synonyms> (265)
N/A

>  <Target> (265)
Phospholipase (e.g. PLA)

>  <Form> (265)
free base

>  <CAS> (265)
568-73-0

>  <URL> (265)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (266)
501

>  <Formula> (266)
C19H18O3

>  <MolWeight> (266)
294.34442

>  <Cat> (266)
S2365

>  <Name> (266)
Tanshinone IIA

>  <Synonyms> (266)
Tanshinone B

>  <Target> (266)
Lipase

>  <Form> (266)
free base

>  <CAS> (266)
568-72-9

>  <URL> (266)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/01142513072D

 52 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
502

>  <Formula> (267)
C33H42O19

>  <MolWeight> (267)
742.67518

>  <Cat> (267)
S2369

>  <Name> (267)
Troxerutin

>  <Synonyms> (267)
N/A

>  <Target> (267)
NLR,ROS

>  <Form> (267)
free base

>  <CAS> (267)
7085-55-4

>  <URL> (267)
http://selleckchem.com/products/Troxerutin.html

$$$$
Vanillylacetone.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (268)
504

>  <Formula> (268)
C11H14O3

>  <MolWeight> (268)
194.22706

>  <Cat> (268)
S2371

>  <Name> (268)
Vanillylacetone

>  <Synonyms> (268)
NSC 15335

>  <Target> (268)
NF-¦ÊB

>  <Form> (268)
free base

>  <CAS> (268)
122-48-5

>  <URL> (268)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
Xanthone.cdx
csChFnd80/01142513072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (269)
505

>  <Formula> (269)
C13H8O2

>  <MolWeight> (269)
196.20142

>  <Cat> (269)
S2372

>  <Name> (269)
Xanthone

>  <Synonyms> (269)
Genicide

>  <Target> (269)
ADC Cytotoxin

>  <Form> (269)
free base

>  <CAS> (269)
90-47-1

>  <URL> (269)
http://selleckchem.com/products/Xanthone(Genicide).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/01142513072D

 64 69  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (270)
509

>  <Formula> (270)
C42H65NO16

>  <MolWeight> (270)
839.9626

>  <Cat> (270)
S2376

>  <Name> (270)
Ammonium Glycyrrhizinate

>  <Synonyms> (270)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (270)
Dehydrogenase,High-mobility Group

>  <Form> (270)
Glycyrrhizic acid salt

>  <CAS> (270)
1407-03-0

>  <URL> (270)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (271)
511

>  <Formula> (271)
C21H30BrNO4

>  <MolWeight> (271)
440.3712

>  <Cat> (271)
S2378

>  <Name> (271)
Butylscopolamine Bromide

>  <Synonyms> (271)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (271)
AChR

>  <Form> (271)
Bromide

>  <CAS> (271)
149-64-4

>  <URL> (271)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$
Gastrodin.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (272)
515

>  <Formula> (272)
C13H18O7

>  <MolWeight> (272)
286.27782

>  <Cat> (272)
S2383

>  <Name> (272)
Gastrodin

>  <Synonyms> (272)
Gastrodine

>  <Target> (272)
Immunology & Inflammation related

>  <Form> (272)
free base

>  <CAS> (272)
62499-27-8

>  <URL> (272)
http://selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hordenine.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (273)
517

>  <Formula> (273)
C10H15NO

>  <MolWeight> (273)
165.2322

>  <Cat> (273)
S2385

>  <Name> (273)
Hordenine

>  <Synonyms> (273)
N/A

>  <Target> (273)
Antibiotics,Bacterial

>  <Form> (273)
free base

>  <CAS> (273)
539-15-1

>  <URL> (273)
http://selleckchem.com/products/Hordenine.html

$$$$
Indirubin.cdx
csChFnd80/01142513072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (274)
518

>  <Formula> (274)
C16H10N2O2

>  <MolWeight> (274)
262.2628

>  <Cat> (274)
S2386

>  <Name> (274)
Indirubin?(NSC 105327)

>  <Synonyms> (274)
NSC 105327

>  <Target> (274)
GSK-3

>  <Form> (274)
free base

>  <CAS> (274)
479-41-4

>  <URL> (274)
http://selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/01142513072D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  6  0  0  0
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 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
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 44 45  1  0  0  0  0
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M  END
>  <Mol_ID> (275)
519

>  <Formula> (275)
C32H45BrN2O8

>  <MolWeight> (275)
665.6123

>  <Cat> (275)
S2387

>  <Name> (275)
Lappaconite HBr

>  <Synonyms> (275)
N/A

>  <Target> (275)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (275)
Hydrobromide

>  <CAS> (275)
97792-45-5

>  <URL> (275)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/01142513072D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
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 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (276)
521

>  <Formula> (276)
C27H34O14

>  <MolWeight> (276)
582.55046

>  <Cat> (276)
S2389

>  <Name> (276)
Naringin Dihydrochalcone

>  <Synonyms> (276)
N/A

>  <Target> (276)
P450 (e.g. CYP17)

>  <Form> (276)
free base

>  <CAS> (276)
18916-17-1

>  <URL> (276)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (277)
522

>  <Formula> (277)
C20H22O8

>  <MolWeight> (277)
390.38388

>  <Cat> (277)
S2390

>  <Name> (277)
Polydatin

>  <Synonyms> (277)
Piceid

>  <Target> (277)
Phospholipase (e.g. PLA)

>  <Form> (277)
free base

>  <CAS> (277)
65914-17-2

>  <URL> (277)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Nimesulide.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (278)
524

>  <Formula> (278)
C13H12N2O5S

>  <MolWeight> (278)
308.30978

>  <Cat> (278)
S2040

>  <Name> (278)
Nimesulide

>  <Synonyms> (278)
N/A

>  <Target> (278)
COX

>  <Form> (278)
free base

>  <CAS> (278)
51803-78-2

>  <URL> (278)
http://selleckchem.com/products/Nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/01142513072D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (279)
525

>  <Formula> (279)
C12H19NO10

>  <MolWeight> (279)
337.27996

>  <Cat> (279)
S2615

>  <Name> (279)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (279)
Levophed

>  <Target> (279)
Adrenergic Receptor

>  <Form> (279)
bitartrate monohydrate

>  <CAS> (279)
108341-18-0

>  <URL> (279)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/01142513072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (280)
527

>  <Formula> (280)
C22H28N2O11

>  <MolWeight> (280)
496.46452

>  <Cat> (280)
S2052

>  <Name> (280)
Oxytetracycline Dihydrate

>  <Synonyms> (280)
N/A

>  <Target> (280)
Antibiotics,Bacterial

>  <Form> (280)
Dihydrate

>  <CAS> (280)
6153-64-6

>  <URL> (280)
http://selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (281)
528

>  <Formula> (281)
C19H21ClN2O3S

>  <MolWeight> (281)
392.89964

>  <Cat> (281)
S2046

>  <Name> (281)
Pioglitazone HCl

>  <Synonyms> (281)
AD-4833, U-72107E

>  <Target> (281)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (281)
Hydrochloride

>  <CAS> (281)
112529-15-4

>  <URL> (281)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
530

>  <Formula> (282)
C16H13Cl3N2OS

>  <MolWeight> (282)
387.71122

>  <Cat> (282)
S1910

>  <Name> (282)
Tioconazole

>  <Synonyms> (282)
UK-20349

>  <Target> (282)
Fungal

>  <Form> (282)
free base

>  <CAS> (282)
65899-73-2

>  <URL> (282)
http://selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (283)
531

>  <Formula> (283)
C13H21ClN6O4

>  <MolWeight> (283)
360.79664

>  <Cat> (283)
S1876

>  <Name> (283)
Valaciclovir HCl

>  <Synonyms> (283)
N/A

>  <Target> (283)
CMV

>  <Form> (283)
Hydrochloride

>  <CAS> (283)
124832-27-5

>  <URL> (283)
http://selleckchem.com/products/valaciclovir-hcl.html

$$$$
AMG 458.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (284)
533

>  <Formula> (284)
C30H29N5O5

>  <MolWeight> (284)
539.58176

>  <Cat> (284)
S2747

>  <Name> (284)
AMG-458

>  <Synonyms> (284)
N/A

>  <Target> (284)
c-Met

>  <Form> (284)
free base

>  <CAS> (284)
913376-83-7

>  <URL> (284)
http://selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (285)
535

>  <Formula> (285)
C29H27N7O4S

>  <MolWeight> (285)
569.63418

>  <Cat> (285)
S2752

>  <Name> (285)
HER2-Inhibitor-1

>  <Synonyms> (285)
N/A

>  <Target> (285)
EGFR,HER2

>  <Form> (285)
free base

>  <CAS> (285)
937265-83-3

>  <URL> (285)
http://selleckchem.com/products/her2-inhibitor-1.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (286)
537

>  <Formula> (286)
C15H17FN4O3

>  <MolWeight> (286)
320.3188832

>  <Cat> (286)
S1756

>  <Name> (286)
Enoxacin

>  <Synonyms> (286)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (286)
Topoisomerase

>  <Form> (286)
free base

>  <CAS> (286)
74011-58-8

>  <URL> (286)
http://selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
CHIR-98014.cdx
csChFnd80/01142513072D

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TGF-beta/Smad

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free base

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http://selleckchem.com/products/gw788388.html

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M  END
>  <Mol_ID> (291)
550

>  <Formula> (291)
C25H30ClI2NO3

>  <MolWeight> (291)
681.77254

>  <Cat> (291)
S1979

>  <Name> (291)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (291)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (291)
Autophagy,Potassium Channel

>  <Form> (291)
Hydrochloride

>  <CAS> (291)
19774-82-4

>  <URL> (291)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (292)
551

>  <Formula> (292)
C18H24FN3O6S

>  <MolWeight> (292)
429.4630632

>  <Cat> (292)
S1855

>  <Name> (292)
Pefloxacin Mesylate

>  <Synonyms> (292)
Pefloxacinium mesylate

>  <Target> (292)
Bacterial

>  <Form> (292)
Mesylate

>  <CAS> (292)
70458-95-6

>  <URL> (292)
http://selleckchem.com/products/pefloxacin-mesylate.html

$$$$
ARQ-197.cdx
csChFnd80/01142513072D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
553

>  <Formula> (293)
C23H19N3O2

>  <MolWeight> (293)
369.41586

>  <Cat> (293)
S2753

>  <Name> (293)
Tivantinib (ARQ 197)

>  <Synonyms> (293)
N/A

>  <Target> (293)
Apoptosis related,c-Met

>  <Form> (293)
free base

>  <CAS> (293)
905854-02-6

>  <URL> (293)
http://selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (294)
554

>  <Formula> (294)
C23H26IN7O2S

>  <MolWeight> (294)
591.46771

>  <Cat> (294)
S1274

>  <Name> (294)
BX-795

>  <Synonyms> (294)
N/A

>  <Target> (294)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (294)
free base

>  <CAS> (294)
702675-74-9

>  <URL> (294)
http://selleckchem.com/products/bx-795.html

$$$$
CEP-18770.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (295)
556

>  <Formula> (295)
C21H28BN3O5

>  <MolWeight> (295)
413.27512

>  <Cat> (295)
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>  <Name> (295)
Delanzomib (CEP-18770)

>  <Synonyms> (295)
N/A

>  <Target> (295)
Proteasome

>  <Form> (295)
free base

>  <CAS> (295)
847499-27-8

>  <URL> (295)
http://selleckchem.com/products/cep-18770.html

$$$$
NVP-BVU972.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (296)
557

>  <Formula> (296)
C20H16N6

>  <MolWeight> (296)
340.38124

>  <Cat> (296)
S2761

>  <Name> (296)
NVP-BVU972

>  <Synonyms> (296)
N/A

>  <Target> (296)
c-Met

>  <Form> (296)
free base

>  <CAS> (296)
1185763-69-2

>  <URL> (296)
http://selleckchem.com/products/nvp-bvu972.html

$$$$
SB705498.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (297)
561

>  <Formula> (297)
C17H16BrF3N4O

>  <MolWeight> (297)
429.2343496

>  <Cat> (297)
S2773

>  <Name> (297)
SB705498

>  <Synonyms> (297)
N/A

>  <Target> (297)
TRP Channel

>  <Form> (297)
free base

>  <CAS> (297)
501951-42-4

>  <URL> (297)
http://selleckchem.com/products/sb705498.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (298)
564

>  <Formula> (298)
C27H33FN6O7

>  <MolWeight> (298)
572.5853232

>  <Cat> (298)
S2769

>  <Name> (298)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (298)
N/A

>  <Target> (298)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (298)
Dilactic Acid

>  <CAS> (298)
852433-84-2

>  <URL> (298)
http://selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/01142513072D

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Allitinib tosylate

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EGFR

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Mesylate

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1050500-29-2

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https://www.selleckchem.com/products/allitinib-tosylate.html

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free base

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694433-59-5

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http://selleckchem.com/products/sb-505124.html

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c-Met,FGFR,PDGFR,RON

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free base

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917879-39-1

>  <URL> (301)
http://selleckchem.com/products/mk-2461.html

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   16.9631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3582    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (303)
577

>  <Formula> (303)
C26H25ClF3N5O3

>  <MolWeight> (303)
547.9566096

>  <Cat> (303)
S2784

>  <Name> (303)
TAK-285

>  <Synonyms> (303)
N/A

>  <Target> (303)
EGFR,HER2

>  <Form> (303)
free base

>  <CAS> (303)
871026-44-7

>  <URL> (303)
http://selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1287    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595    2.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3423    2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8440    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2268    4.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1078    3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233    1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4872    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8699    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285    5.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 11 17  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (304)
578

>  <Formula> (304)
C19H16ClNO4

>  <MolWeight> (304)
357.78764

>  <Cat> (304)
S2785

>  <Name> (304)
A-803467

>  <Synonyms> (304)
N/A

>  <Target> (304)
Sodium Channel

>  <Form> (304)
free base

>  <CAS> (304)
944261-79-4

>  <URL> (304)
http://selleckchem.com/products/a-803467.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
  2 20  2  0  0  0  0
  1 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 24  1  0  0  0  0
 13 23  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (305)
579

>  <Formula> (305)
C19H17ClN2O3

>  <MolWeight> (305)
356.80288

>  <Cat> (305)
S2787

>  <Name> (305)
Laquinimod

>  <Synonyms> (305)
ABR-215062, LAQ

>  <Target> (305)
Immunology & Inflammation related

>  <Form> (305)
free base

>  <CAS> (305)
248281-84-7

>  <URL> (305)
http://selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (306)
584

>  <Formula> (306)
C14H24N2O3

>  <MolWeight> (306)
268.35196

>  <Cat> (306)
S3019

>  <Name> (306)
Ciclopirox ethanolamine

>  <Synonyms> (306)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (306)
ATPase,Fungal

>  <Form> (306)
Ethanolamine

>  <CAS> (306)
41621-49-2

>  <URL> (306)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (307)
585

>  <Formula> (307)
C22H21Cl3N4O

>  <MolWeight> (307)
463.78734

>  <Cat> (307)
S3021

>  <Name> (307)
Rimonabant (SR141716)

>  <Synonyms> (307)
SR141716

>  <Target> (307)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (307)
free base

>  <CAS> (307)
168273-06-1

>  <URL> (307)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
Bufexamac.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
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  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (308)
587

>  <Formula> (308)
C12H17NO3

>  <MolWeight> (308)
223.26828

>  <Cat> (308)
S3023

>  <Name> (308)
Bufexamac

>  <Synonyms> (308)
Bufexamic acid

>  <Target> (308)
COX,IFN

>  <Form> (308)
free base

>  <CAS> (308)
2438-72-4

>  <URL> (308)
http://selleckchem.com/products/bufexamac.html

$$$$
Piceatannol.cdx
csChFnd80/01142513072D

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   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (309)
590

>  <Formula> (309)
C14H12O4

>  <MolWeight> (309)
244.24268

>  <Cat> (309)
S3026

>  <Name> (309)
Piceatannol

>  <Synonyms> (309)
N/A

>  <Target> (309)
Arginase,Syk

>  <Form> (309)
free base

>  <CAS> (309)
10083-24-6

>  <URL> (309)
http://selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/01142513072D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
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  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (310)
591

>  <Formula> (310)
C25H22N6O2

>  <MolWeight> (310)
438.48118

>  <Cat> (310)
S2791

>  <Name> (310)
Sotrastaurin (AEB071)

>  <Synonyms> (310)
AEB071

>  <Target> (310)
PKC

>  <Form> (310)
free base

>  <CAS> (310)
425637-18-9

>  <URL> (310)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 20  1  0  0  0  0
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M  END
>  <Mol_ID> (311)
593

>  <Formula> (311)
C27H31Br2ClN4O2

>  <MolWeight> (311)
638.82164

>  <Cat> (311)
S2797

>  <Name> (311)
Lonafarnib (SCH66336)

>  <Synonyms> (311)
SCH66336

>  <Target> (311)
Ras,Transferase

>  <Form> (311)
free base

>  <CAS> (311)
193275-84-2

>  <URL> (311)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
597

>  <Formula> (312)
C19H20N2O3

>  <MolWeight> (312)
324.3737

>  <Cat> (312)
S3032

>  <Name> (312)
Bindarit (AF?2838)

>  <Synonyms> (312)
AF 2838

>  <Target> (312)
CCR,Immunology & Inflammation related

>  <Form> (312)
free base

>  <CAS> (312)
130641-38-2

>  <URL> (312)
http://selleckchem.com/products/bindarit.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (313)
599

>  <Formula> (313)
C41H42N4O8

>  <MolWeight> (313)
718.79418

>  <Cat> (313)
S1786

>  <Name> (313)
Verteporfin (CL 318952)

>  <Synonyms> (313)
CL 318952, Visudyne

>  <Target> (313)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (313)
free base

>  <CAS> (313)
129497-78-5

>  <URL> (313)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (314)
600

>  <Formula> (314)
C38H54N6O11S

>  <MolWeight> (314)
802.93396

>  <Cat> (314)
S1457

>  <Name> (314)
Atazanavir (BMS-232632) Sulfate

>  <Synonyms> (314)
BMS-232632-05, Reyataz

>  <Target> (314)
HIV Protease

>  <Form> (314)
Sulfate

>  <CAS> (314)
229975-97-7

>  <URL> (314)
http://selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/01142513072D

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601

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C26H33N5O3

>  <MolWeight> (315)
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AZD4547

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ABSK 091

>  <Target> (315)
FGFR

>  <Form> (315)
free base

>  <CAS> (315)
1035270-39-3

>  <URL> (315)
http://selleckchem.com/products/azd4547.html

$$$$
GSK2118436.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (316)
604

>  <Formula> (316)
C23H20F3N5O2S2

>  <MolWeight> (316)
519.5624096

>  <Cat> (316)
S2807

>  <Name> (316)
Dabrafenib (GSK2118436)

>  <Synonyms> (316)
GSK2118436A

>  <Target> (316)
Raf

>  <Form> (316)
free base

>  <CAS> (316)
1195765-45-7

>  <URL> (316)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
CEP33779.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (317)
609

>  <Formula> (317)
C24H26N6O2S

>  <MolWeight> (317)
462.56724

>  <Cat> (317)
S2806

>  <Name> (317)
CEP-33779

>  <Synonyms> (317)
N/A

>  <Target> (317)
JAK

>  <Form> (317)
free base

>  <CAS> (317)
1257704-57-6

>  <URL> (317)
http://selleckchem.com/products/cep33779.html

$$$$
Pravastatin sodium.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (318)
611

>  <Formula> (318)
C23H35NaO7

>  <MolWeight> (318)
446.50957

>  <Cat> (318)
S3036

>  <Name> (318)
Pravastatin sodium

>  <Synonyms> (318)
CS-514 Sodium

>  <Target> (318)
HMG-CoA Reductase

>  <Form> (318)
sodium

>  <CAS> (318)
81131-70-6

>  <URL> (318)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/01142513072D

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    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (319)
612

>  <Formula> (319)
C27H30ClNO10

>  <MolWeight> (319)
563.9808

>  <Cat> (319)
S3035

>  <Name> (319)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (319)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (319)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (319)
Hydrochloride

>  <CAS> (319)
23541-50-6

>  <URL> (319)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (320)
614

>  <Formula> (320)
C15H10O7

>  <MolWeight> (320)
302.2357

>  <Cat> (320)
S2391

>  <Name> (320)
Quercetin (NSC 9221)

>  <Synonyms> (320)
Sophoretin, C.I. 75720

>  <Target> (320)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (320)
Free Base

>  <CAS> (320)
117-39-5

>  <URL> (320)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (321)
617

>  <Formula> (321)
C15H12O5

>  <MolWeight> (321)
272.25278

>  <Cat> (321)
S2394

>  <Name> (321)
Naringenin

>  <Synonyms> (321)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (321)
P450 (e.g. CYP17)

>  <Form> (321)
free base

>  <CAS> (321)
480-41-1

>  <URL> (321)
http://selleckchem.com/products/naringenin.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (322)
619

>  <Formula> (322)
C21H22ClNO4

>  <MolWeight> (322)
387.85668

>  <Cat> (322)
S2397

>  <Name> (322)
Palmatine chloride

>  <Synonyms> (322)
N/A

>  <Target> (322)
Calcium Channel

>  <Form> (322)
Chloride

>  <CAS> (322)
10605-02-4

>  <URL> (322)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/01142513072D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (323)
622

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>  <MolWeight> (323)
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>  <Cat> (323)
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>  <Name> (323)
Candesartan Cilexetil

>  <Synonyms> (323)
TCV-116

>  <Target> (323)
Angiotensin Receptor

>  <Form> (323)
free base

>  <CAS> (323)
145040-37-5

>  <URL> (323)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (324)
627

>  <Formula> (324)
C16H21NO3

>  <MolWeight> (324)
275.34284

>  <Cat> (324)
S2127

>  <Name> (324)
S-(+)-Rolipram

>  <Synonyms> (324)
N/A

>  <Target> (324)
PDE

>  <Form> (324)
free base

>  <CAS> (324)
85416-73-5

>  <URL> (324)
http://selleckchem.com/products/sRolipram.html

$$$$
Roflumilast.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (325)
629

>  <Formula> (325)
C17H14Cl2F2N2O3

>  <MolWeight> (325)
403.2074664

>  <Cat> (325)
S2131

>  <Name> (325)
Roflumilast (B9302-107)

>  <Synonyms> (325)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (325)
PDE

>  <Form> (325)
free base

>  <CAS> (325)
162401-32-3

>  <URL> (325)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/01142513072D

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630

>  <Formula> (326)
C21H19ClN4O4

>  <MolWeight> (326)
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>  <Cat> (326)
S1164

>  <Name> (326)
Lenvatinib (E7080)

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N/A

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c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (326)
free base

>  <CAS> (326)
417716-92-8

>  <URL> (326)
http://selleckchem.com/products/E7080.html

$$$$
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csChFnd80/01142513072D

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>  <Formula> (327)
C16H17FIN3O4

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>  <Cat> (327)
S2134

>  <Name> (327)
AZD8330

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ARRY704

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MEK

>  <Form> (327)
free base

>  <CAS> (327)
869357-68-6

>  <URL> (327)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Biotin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (328)
632

>  <Formula> (328)
C10H16N2O3S

>  <MolWeight> (328)
244.31064

>  <Cat> (328)
S3130

>  <Name> (328)
Biotin (Vitamin B7)

>  <Synonyms> (328)
N/A

>  <Target> (328)
Dyes,Vitamin

>  <Form> (328)
free base

>  <CAS> (328)
58-85-5

>  <URL> (328)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/01142513072D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (329)
633

>  <Formula> (329)
C24H31FO6

>  <MolWeight> (329)
434.4977432

>  <Cat> (329)
S3124

>  <Name> (329)
Dexamethasone Acetate

>  <Synonyms> (329)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (329)
Complement System,COVID-19,IL Receptor

>  <Form> (329)
free base

>  <CAS> (329)
1177-87-3

>  <URL> (329)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
GSK 1292263.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (330)
637

>  <Formula> (330)
C23H28N4O4S

>  <MolWeight> (330)
456.55782

>  <Cat> (330)
S2149

>  <Name> (330)
GSK1292263

>  <Synonyms> (330)
N/A

>  <Target> (330)
GPR

>  <Form> (330)
free base

>  <CAS> (330)
1032823-75-8

>  <URL> (330)
http://selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (331)
638

>  <Formula> (331)
C16H21NO5S

>  <MolWeight> (331)
339.40664

>  <Cat> (331)
S3104

>  <Name> (331)
Moguisteine

>  <Synonyms> (331)
BBR-2173

>  <Target> (331)
Others

>  <Form> (331)
free base

>  <CAS> (331)
119637-67-1

>  <URL> (331)
http://selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (332)
639

>  <Formula> (332)
C19H21FN2O4

>  <MolWeight> (332)
360.3794432

>  <Cat> (332)
S3105

>  <Name> (332)
Nadifloxacin

>  <Synonyms> (332)
OPC-7251

>  <Target> (332)
Antibiotics

>  <Form> (332)
free base

>  <CAS> (332)
124858-35-1

>  <URL> (332)
http://selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/01142513072D

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    3.9640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (333)
640

>  <Formula> (333)
C20H24ClN

>  <MolWeight> (333)
313.86426

>  <Cat> (333)
S3183

>  <Name> (333)
Amitriptyline HCl

>  <Synonyms> (333)
N/A

>  <Target> (333)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (333)
HCl

>  <CAS> (333)
549-18-8

>  <URL> (333)
http://selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
KW2449.cdx
csChFnd80/01142513072D

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 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (334)
643

>  <Formula> (334)
C20H20N4O

>  <MolWeight> (334)
332.399

>  <Cat> (334)
S2158

>  <Name> (334)
KW-2449

>  <Synonyms> (334)
N/A

>  <Target> (334)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (334)
free base

>  <CAS> (334)
1000669-72-6

>  <URL> (334)
http://selleckchem.com/products/KW-2449.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (335)
644

>  <Formula> (335)
C22H31N3O6S2

>  <MolWeight> (335)
497.62804

>  <Cat> (335)
S2159

>  <Name> (335)
Tebipenem Pivoxil

>  <Synonyms> (335)
L-084, ME1211,TBPM-PI,LJC 11036

>  <Target> (335)
Antibiotics

>  <Form> (335)
free base

>  <CAS> (335)
161715-24-8

>  <URL> (335)
http://selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
raf265.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (336)
645

>  <Formula> (336)
C24H16F6N6O

>  <MolWeight> (336)
518.4138592

>  <Cat> (336)
S2161

>  <Name> (336)
RAF265 (CHIR-265)

>  <Synonyms> (336)
N/A

>  <Target> (336)
Apoptosis related,Raf,VEGFR

>  <Form> (336)
free base

>  <CAS> (336)
927880-90-8

>  <URL> (336)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/01142513072D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   16.1156   -6.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9570   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (337)
646

>  <Formula> (337)
C24H30ClN3O5

>  <MolWeight> (337)
475.9651

>  <Cat> (337)
S2170

>  <Name> (337)
Givinostat (ITF2357)

>  <Synonyms> (337)
N/A

>  <Target> (337)
HDAC

>  <Form> (337)
Chloride

>  <CAS> (337)
732302-99-7

>  <URL> (337)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (338)
647

>  <Formula> (338)
C9H6O4

>  <MolWeight> (338)
178.14154

>  <Cat> (338)
S2554

>  <Name> (338)
Daphnetin

>  <Synonyms> (338)
N/A

>  <Target> (338)
EGFR,PKA,PKC

>  <Form> (338)
free base

>  <CAS> (338)
486-35-1

>  <URL> (338)
http://selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    4.5137    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7958    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (339)
648

>  <Formula> (339)
C7H17Cl2N2O3P

>  <MolWeight> (339)
279.101241

>  <Cat> (339)
S2057

>  <Name> (339)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (339)
Cytoxan Monohydrate

>  <Target> (339)
DNA alkylator

>  <Form> (339)
Monohydrate

>  <CAS> (339)
6055-19-2

>  <URL> (339)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
LY2784544.cdx
csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (340)
650

>  <Formula> (340)
C23H25ClFN7O

>  <MolWeight> (340)
469.9423032

>  <Cat> (340)
S2179

>  <Name> (340)
Gandotinib (LY2784544)

>  <Synonyms> (340)
N/A

>  <Target> (340)
JAK

>  <Form> (340)
free base

>  <CAS> (340)
1229236-86-5

>  <URL> (340)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (341)
651

>  <Formula> (341)
C14H19BCl2N2O4

>  <MolWeight> (341)
361.02866

>  <Cat> (341)
S2180

>  <Name> (341)
Ixazomib (MLN2238)

>  <Synonyms> (341)
N/A

>  <Target> (341)
Autophagy,Proteasome

>  <Form> (341)
Free Base

>  <CAS> (341)
1072833-77-2

>  <URL> (341)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (342)
652

>  <Formula> (342)
C19H19ClN2

>  <MolWeight> (342)
310.82056

>  <Cat> (342)
S4012

>  <Name> (342)
Desloratadine

>  <Synonyms> (342)
SCH-34117, NSC 675447

>  <Target> (342)
Histamine Receptor

>  <Form> (342)
free base

>  <CAS> (342)
100643-71-8

>  <URL> (342)
http://selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (343)
653

>  <Formula> (343)
C7H10ClN3O3

>  <MolWeight> (343)
219.6256

>  <Cat> (343)
S3121

>  <Name> (343)
Ornidazole

>  <Synonyms> (343)
Ro7-0207, NSC 95075

>  <Target> (343)
Bacterial

>  <Form> (343)
free base

>  <CAS> (343)
16773-42-5

>  <URL> (343)
http://selleckchem.com/products/ornidazole.html

$$$$
MLN9708.cdx
csChFnd80/01142513072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (344)
655

>  <Formula> (344)
C20H23BCl2N2O9

>  <MolWeight> (344)
517.12162

>  <Cat> (344)
S2181

>  <Name> (344)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (344)
N/A

>  <Target> (344)
Autophagy,Proteasome

>  <Form> (344)
free base

>  <CAS> (344)
1201902-80-8

>  <URL> (344)
http://selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/01142513072D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (345)
657

>  <Formula> (345)
C48H74O14

>  <MolWeight> (345)
875.09276

>  <Cat> (345)
S1351

>  <Name> (345)
Ivermectin (MK-933)

>  <Synonyms> (345)
MK-933

>  <Target> (345)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (345)
Free Base

>  <CAS> (345)
70288-86-7

>  <URL> (345)
http://selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (346)
658

>  <Formula> (346)
C6H8N2O2S

>  <MolWeight> (346)
172.20492

>  <Cat> (346)
S1685

>  <Name> (346)
Sulfanilamide

>  <Synonyms> (346)
N/A

>  <Target> (346)
Bacterial

>  <Form> (346)
free base

>  <CAS> (346)
63-74-1

>  <URL> (346)
http://selleckchem.com/products/Sulfanilamide.html

$$$$
AZD8931.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (347)
660

>  <Formula> (347)
C23H25ClFN5O3

>  <MolWeight> (347)
473.9277032

>  <Cat> (347)
S2192

>  <Name> (347)
Sapitinib (AZD8931)

>  <Synonyms> (347)
N/A

>  <Target> (347)
EGFR,HER2

>  <Form> (347)
free base

>  <CAS> (347)
848942-61-0

>  <URL> (347)
http://selleckchem.com/products/AZD8931.html

$$$$
R406.cdx
csChFnd80/01142513072D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (348)
662

>  <Formula> (348)
C28H29FN6O8S

>  <MolWeight> (348)
628.6286632

>  <Cat> (348)
S2194

>  <Name> (348)
R406

>  <Synonyms> (348)
N/A

>  <Target> (348)
Apoptosis related,FLT3,Syk

>  <Form> (348)
Besylate

>  <CAS> (348)
841290-81-1

>  <URL> (348)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (349)
663

>  <Formula> (349)
C24H30N6O2

>  <MolWeight> (349)
434.534

>  <Cat> (349)
S2195

>  <Name> (349)
Lexibulin (CYT997)

>  <Synonyms> (349)
SRI-32007

>  <Target> (349)
Microtubule Associated

>  <Form> (349)
free base

>  <CAS> (349)
917111-44-5

>  <URL> (349)
http://selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (350)
664

>  <Formula> (350)
C20H22F3N5O

>  <MolWeight> (350)
405.4167896

>  <Cat> (350)
S2198

>  <Name> (350)
SGI-1776 free base

>  <Synonyms> (350)
N/A

>  <Target> (350)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (350)
free base

>  <CAS> (350)
1025065-69-3

>  <URL> (350)
http://selleckchem.com/products/SGI-1776.html

$$$$
BMS817378.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (351)
665

>  <Formula> (351)
C23H15ClF2N4O3

>  <MolWeight> (351)
468.8400064

>  <Cat> (351)
S2201

>  <Name> (351)
BMS-794833

>  <Synonyms> (351)
N/A

>  <Target> (351)
c-Met,RON,VEGFR

>  <Form> (351)
free base

>  <CAS> (351)
1174046-72-0

>  <URL> (351)
http://selleckchem.com/products/BMS-794833.html

$$$$
OSI 420.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (352)
667

>  <Formula> (352)
C21H22ClN3O4

>  <MolWeight> (352)
415.87008

>  <Cat> (352)
S2205

>  <Name> (352)
OSI-420

>  <Synonyms> (352)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (352)
EGFR

>  <Form> (352)
Hydrochloride

>  <CAS> (352)
183320-51-6

>  <URL> (352)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
DAPT.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (353)
671

>  <Formula> (353)
C23H26F2N2O4

>  <MolWeight> (353)
432.4603464

>  <Cat> (353)
S2215

>  <Name> (353)
DAPT (GSI-IX)

>  <Synonyms> (353)
LY-374973

>  <Target> (353)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (353)
free base

>  <CAS> (353)
208255-80-5

>  <URL> (353)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (354)
672

>  <Formula> (354)
C25H23F3N4O2

>  <MolWeight> (354)
468.4709296

>  <Cat> (354)
S2216

>  <Name> (354)
Mubritinib (TAK 165)

>  <Synonyms> (354)
N/A

>  <Target> (354)
HER2

>  <Form> (354)
free base

>  <CAS> (354)
366017-09-6

>  <URL> (354)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
SB 590885.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (355)
676

>  <Formula> (355)
C27H27N5O2

>  <MolWeight> (355)
453.53558

>  <Cat> (355)
S2220

>  <Name> (355)
SB590885

>  <Synonyms> (355)
N/A

>  <Target> (355)
Raf

>  <Form> (355)
free base

>  <CAS> (355)
405554-55-4

>  <URL> (355)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (356)
677

>  <Formula> (356)
C22H18O11

>  <MolWeight> (356)
458.37172

>  <Cat> (356)
S2250

>  <Name> (356)
(-)-Epigallocatechin Gallate

>  <Synonyms> (356)
EGCG

>  <Target> (356)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (356)
free base

>  <CAS> (356)
989-51-5

>  <URL> (356)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
csChFnd80/01142513072D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (357)
681

>  <Formula> (357)
C15H16O9

>  <MolWeight> (357)
340.28214

>  <Cat> (357)
S2258

>  <Name> (357)
Esculin

>  <Synonyms> (357)
Aesculin

>  <Target> (357)
Others

>  <Form> (357)
free base

>  <CAS> (357)
531-75-9

>  <URL> (357)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/01142513072D

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   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (358)
683

>  <Formula> (358)
C20H30O5

>  <MolWeight> (358)
350.4492

>  <Cat> (358)
S2261

>  <Name> (358)
Andrographolide

>  <Synonyms> (358)
N/A

>  <Target> (358)
NF-¦ÊB

>  <Form> (358)
free base

>  <CAS> (358)
5508-58-7

>  <URL> (358)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (359)
684

>  <Formula> (359)
C15H10O5

>  <MolWeight> (359)
270.2369

>  <Cat> (359)
S2262

>  <Name> (359)
Apigenin (LY 080400)

>  <Synonyms> (359)
NSC 83244

>  <Target> (359)
P450 (e.g. CYP17)

>  <Form> (359)
free base

>  <CAS> (359)
520-36-5

>  <URL> (359)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (360)
685

>  <Formula> (360)
C12H16O7

>  <MolWeight> (360)
272.25124

>  <Cat> (360)
S2263

>  <Name> (360)
Arbutin

>  <Synonyms> (360)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (360)
Tyrosinase

>  <Form> (360)
free base

>  <CAS> (360)
497-76-7

>  <URL> (360)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/01142513072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
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 21 27  1  6  0  0  0
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 18 33  1  1  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (361)
687

>  <Formula> (361)
C30H48O5

>  <MolWeight> (361)
488.69912

>  <Cat> (361)
S2266

>  <Name> (361)
Asiatic Acid

>  <Synonyms> (361)
Dammarolic acid, Asiantic acid

>  <Target> (361)
p38 MAPK

>  <Form> (361)
free base

>  <CAS> (361)
464-92-6

>  <URL> (361)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (362)
688

>  <Formula> (362)
C15H10O5

>  <MolWeight> (362)
270.2369

>  <Cat> (362)
S2268

>  <Name> (362)
Baicalein

>  <Synonyms> (362)
N/A

>  <Target> (362)
P450 (e.g. CYP17),PREP

>  <Form> (362)
free base

>  <CAS> (362)
491-67-8

>  <URL> (362)
http://selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
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M  END
>  <Mol_ID> (363)
690

>  <Formula> (363)
C21H18O11

>  <MolWeight> (363)
446.36102

>  <Cat> (363)
S2269

>  <Name> (363)
Baicalin (NSC-661431)

>  <Synonyms> (363)
N/A

>  <Target> (363)
GABA Receptor,PREP

>  <Form> (363)
free base

>  <CAS> (363)
21967-41-9

>  <URL> (363)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/01142513072D

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 35 30  1  0  0  0  0
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 35 38  1  6  0  0  0
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 36 40  1  0  0  0  0
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M  END
>  <Mol_ID> (364)
691

>  <Formula> (364)
C38H72N2O12

>  <MolWeight> (364)
748.98448

>  <Cat> (364)
s1835

>  <Name> (364)
Azithromycin (CP-62993)

>  <Synonyms> (364)
XZ-450,CP-62993

>  <Target> (364)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (364)
Free Base

>  <CAS> (364)
83905-01-5

>  <URL> (364)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
VX 765.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (365)
692

>  <Formula> (365)
C24H33ClN4O6

>  <MolWeight> (365)
508.99502

>  <Cat> (365)
S2228

>  <Name> (365)
Belnacasan (VX-765)

>  <Synonyms> (365)
N/A

>  <Target> (365)
Caspase

>  <Form> (365)
free base

>  <CAS> (365)
273404-37-8

>  <URL> (365)
http://selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/01142513072D

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    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (366)
693

>  <Formula> (366)
C14H16O9

>  <MolWeight> (366)
328.27144

>  <Cat> (366)
S2270

>  <Name> (366)
Bergenin

>  <Synonyms> (366)
Cuscutin

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <CAS> (366)
477-90-7

>  <URL> (366)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (367)
694

>  <Formula> (367)
C20H18ClNO4

>  <MolWeight> (367)
371.81422

>  <Cat> (367)
S2271

>  <Name> (367)
Berberine chloride (NSC 646666)

>  <Synonyms> (367)
Natural Yellow 18 chloride

>  <Target> (367)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (367)
chloride

>  <CAS> (367)
633-65-8

>  <URL> (367)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (368)
695

>  <Formula> (368)
C15H18O8

>  <MolWeight> (368)
326.29862

>  <Cat> (368)
S2276

>  <Name> (368)
Bilobalide

>  <Synonyms> (368)
N/A

>  <Target> (368)
Others

>  <Form> (368)
free base

>  <CAS> (368)
33570-04-6

>  <URL> (368)
http://selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (369)
696

>  <Formula> (369)
C9H8O4

>  <MolWeight> (369)
180.15742

>  <Cat> (369)
S2277

>  <Name> (369)
Caffeic Acid

>  <Synonyms> (369)
N/A

>  <Target> (369)
Lipoxygenase,TRP Channel

>  <Form> (369)
free base

>  <CAS> (369)
331-39-5

>  <URL> (369)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (370)
697

>  <Formula> (370)
C16H18O9

>  <MolWeight> (370)
354.30872

>  <Cat> (370)
S2280

>  <Name> (370)
Chlorogenic Acid

>  <Synonyms> (370)
NSC 407296, Heriguard

>  <Target> (370)
Others

>  <Form> (370)
free base

>  <CAS> (370)
327-97-9

>  <URL> (370)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (371)
699

>  <Formula> (371)
C19H22N2O

>  <MolWeight> (371)
294.39078

>  <Cat> (371)
S2282

>  <Name> (371)
Cinchonidine

>  <Synonyms> (371)
N/A

>  <Target> (371)
Anti-infection,Serotonin Transporter

>  <Form> (371)
free base

>  <CAS> (371)
485-71-2

>  <URL> (371)
http://selleckchem.com/products/Cinchonidine.html

$$$$
Cryptotanshinone.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (372)
700

>  <Formula> (372)
C19H20O3

>  <MolWeight> (372)
296.3603

>  <Cat> (372)
S2285

>  <Name> (372)
Cryptotanshinone

>  <Synonyms> (372)
Tanshinone C

>  <Target> (372)
Apoptosis related,Autophagy,STAT

>  <Form> (372)
free base

>  <CAS> (372)
35825-57-1

>  <URL> (372)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/01142513072D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (373)
702

>  <Formula> (373)
C62H111N11O12

>  <MolWeight> (373)
1202.61124

>  <Cat> (373)
S2286

>  <Name> (373)
Cyclosporin A (NSC 290193)

>  <Synonyms> (373)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (373)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (373)
free base

>  <CAS> (373)
59865-13-3

>  <URL> (373)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (374)
704

>  <Formula> (374)
C15H24O5

>  <MolWeight> (374)
284.34806

>  <Cat> (374)
S2290

>  <Name> (374)
Dihydroartemisinin (DHA)

>  <Synonyms> (374)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (374)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (374)
free base

>  <CAS> (374)
71939-50-9

>  <URL> (374)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/01142513072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (375)
705

>  <Formula> (375)
C7H16ClNO3

>  <MolWeight> (375)
197.65984

>  <Cat> (375)
S2293

>  <Name> (375)
DL-Carnitine HCl

>  <Synonyms> (375)
N/A

>  <Target> (375)
Others

>  <Form> (375)
Hydrochloride

>  <CAS> (375)
461-05-2

>  <URL> (375)
http://selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Enoxolone.cdx
csChFnd80/01142513072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (376)
707

>  <Formula> (376)
C30H46O4

>  <MolWeight> (376)
470.68384

>  <Cat> (376)
S2296

>  <Name> (376)
Enoxolone

>  <Synonyms> (376)
Glycyrrhetin

>  <Target> (376)
Dehydrogenase

>  <Form> (376)
free base

>  <CAS> (376)
471-53-4

>  <URL> (376)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Fisetin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (377)
709

>  <Formula> (377)
C15H10O6

>  <MolWeight> (377)
286.2363

>  <Cat> (377)
S2298

>  <Name> (377)
Fisetin

>  <Synonyms> (377)
N/A

>  <Target> (377)
Sirtuin

>  <Form> (377)
free base

>  <CAS> (377)
528-48-3

>  <URL> (377)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/01142513072D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (378)
712

>  <Formula> (378)
C42H62O16

>  <MolWeight> (378)
822.93208

>  <Cat> (378)
S2302

>  <Name> (378)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (378)
N/A

>  <Target> (378)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (378)
free base

>  <CAS> (378)
1405-86-3

>  <URL> (378)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$

csChFnd80/01142513072D

 67 73  0  0  0  0  0  0  0  0999 V2000
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 19 18  1  1  0  0  0
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M  END
>  <Mol_ID> (379)
714

>  <Formula> (379)
C47H80O17

>  <MolWeight> (379)
917.1279

>  <Cat> (379)
S2306

>  <Name> (379)
Gynostemma Extract

>  <Synonyms> (379)
Gynostemma Pentaphyllum, Gypenoside

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <CAS> (379)
80321-63-7

>  <URL> (379)
http://selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (380)
716

>  <Formula> (380)
C12H18N2O3S

>  <MolWeight> (380)
270.34792

>  <Cat> (380)
S2443

>  <Name> (380)
Tolbutamide?(HLS 831)

>  <Synonyms> (380)
HLS 831

>  <Target> (380)
Potassium Channel

>  <Form> (380)
free base

>  <CAS> (380)
64-77-7

>  <URL> (380)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (381)
717

>  <Formula> (381)
C16H14O6

>  <MolWeight> (381)
302.27876

>  <Cat> (381)
S2308

>  <Name> (381)
Hesperetin

>  <Synonyms> (381)
N/A

>  <Target> (381)
Histamine Receptor,TGF-beta/Smad

>  <Form> (381)
free base

>  <CAS> (381)
520-33-2

>  <URL> (381)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/01142513072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
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 18 20  1  0  0  0  0
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 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
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 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (382)
718

>  <Formula> (382)
C28H34O15

>  <MolWeight> (382)
610.56056

>  <Cat> (382)
S2309

>  <Name> (382)
Hesperidin

>  <Synonyms> (382)
Cirantin

>  <Target> (382)
Others

>  <Form> (382)
free base

>  <CAS> (382)
520-26-3

>  <URL> (382)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (383)
719

>  <Formula> (383)
C18H18O2

>  <MolWeight> (383)
266.33432

>  <Cat> (383)
S2310

>  <Name> (383)
Honokiol (NSC 293100)

>  <Synonyms> (383)
N/A

>  <Target> (383)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (383)
free base

>  <CAS> (383)
35354-74-6

>  <URL> (383)
http://selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/01142513072D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (384)
721

>  <Formula> (384)
C33H40O15

>  <MolWeight> (384)
676.6617

>  <Cat> (384)
S2312

>  <Name> (384)
Icariin

>  <Synonyms> (384)
N/A

>  <Target> (384)
PDE

>  <Form> (384)
free base

>  <CAS> (384)
489-32-7

>  <URL> (384)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (385)
722

>  <Formula> (385)
C9H9NO

>  <MolWeight> (385)
147.17386

>  <Cat> (385)
S2313

>  <Name> (385)
Indole-3-carbinol

>  <Synonyms> (385)
N/A

>  <Target> (385)
NF-¦ÊB

>  <Form> (385)
free base

>  <CAS> (385)
700-06-1

>  <URL> (385)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (386)
723

>  <Formula> (386)
C15H10O6

>  <MolWeight> (386)
286.2363

>  <Cat> (386)
S2314

>  <Name> (386)
Kaempferol (NSC 407289)

>  <Synonyms> (386)
Robigenin

>  <Target> (386)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (386)
free base

>  <CAS> (386)
520-18-3

>  <URL> (386)
http://selleckchem.com/products/Kaempferol.html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (387)
725

>  <Formula> (387)
C6H14O6

>  <MolWeight> (387)
182.17176

>  <Cat> (387)
S2317

>  <Name> (387)
L-(+)-Rhamnose Monohydrate

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
Monohydrate

>  <CAS> (387)
10030-85-0

>  <URL> (387)
http://selleckchem.com/products/l-positive-rotation-rhamnose-monohydrate.html

$$$$
Limonin.cdx
csChFnd80/01142513072D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (388)
726

>  <Formula> (388)
C26H30O8

>  <MolWeight> (388)
470.5116

>  <Cat> (388)
S2319

>  <Name> (388)
Limonin

>  <Synonyms> (388)
N/A

>  <Target> (388)
HIV Protease

>  <Form> (388)
free base

>  <CAS> (388)
1180-71-8

>  <URL> (388)
http://selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (389)
727

>  <Formula> (389)
C15H10O6

>  <MolWeight> (389)
286.2363

>  <Cat> (389)
S2320

>  <Name> (389)
Luteolin

>  <Synonyms> (389)
Luteoline, Luteolol, Digitoflavone

>  <Target> (389)
ADC Cytotoxin,PDE

>  <Form> (389)
free base

>  <CAS> (389)
491-70-3

>  <URL> (389)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (390)
728

>  <Formula> (390)
C18H18O2

>  <MolWeight> (390)
266.33432

>  <Cat> (390)
S2321

>  <Name> (390)
Magnolol

>  <Synonyms> (390)
NSC 293099

>  <Target> (390)
Fungal,NF-¦ÊB

>  <Form> (390)
free base

>  <CAS> (390)
528-43-8

>  <URL> (390)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (391)
730

>  <Formula> (391)
C15H12O8

>  <MolWeight> (391)
320.25098

>  <Cat> (391)
S2325

>  <Name> (391)
Morin Hydrate

>  <Synonyms> (391)
Aurantica

>  <Target> (391)
Others

>  <Form> (391)
Hydrate

>  <CAS> (391)
6202-27-3

>  <URL> (391)
https://www.selleckchem.com/products/Morin-hydrate.html

$$$$
Myricetin.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (392)
731

>  <Formula> (392)
C15H10O8

>  <MolWeight> (392)
318.2351

>  <Cat> (392)
S2326

>  <Name> (392)
Myricetin

>  <Synonyms> (392)
Cannabiscetin

>  <Target> (392)
MEK

>  <Form> (392)
free base

>  <CAS> (392)
529-44-2

>  <URL> (392)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Nalidixic acid.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (393)
733

>  <Formula> (393)
C12H12N2O3

>  <MolWeight> (393)
232.23528

>  <Cat> (393)
S2328

>  <Name> (393)
Nalidixic acid

>  <Synonyms> (393)
NSC-82174

>  <Target> (393)
Selection Antibiotics for Transfected Cell,Topoisomerase

>  <Form> (393)
free base

>  <CAS> (393)
389-08-2

>  <URL> (393)
http://selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/01142513072D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (394)
735

>  <Formula> (394)
C28H36O15

>  <MolWeight> (394)
612.57644

>  <Cat> (394)
S2331

>  <Name> (394)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (394)
NCI-c60764

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
20702-77-6

>  <URL> (394)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (395)
736

>  <Formula> (395)
C21H22O8

>  <MolWeight> (395)
402.39458

>  <Cat> (395)
S2333

>  <Name> (395)
Nobiletin (NSC 76751)

>  <Synonyms> (395)
Hexamethoxyflavone

>  <Target> (395)
MMP

>  <Form> (395)
free base

>  <CAS> (395)
478-01-3

>  <URL> (395)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (396)
737

>  <Formula> (396)
C30H48O3

>  <MolWeight> (396)
456.70032

>  <Cat> (396)
S2334

>  <Name> (396)
Oleanolic Acid

>  <Synonyms> (396)
Caryophyllin

>  <Target> (396)
Antiviral

>  <Form> (396)
free base

>  <CAS> (396)
508-02-1

>  <URL> (396)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/01142513072D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (397)
738

>  <Formula> (397)
C20H28O6

>  <MolWeight> (397)
364.43272

>  <Cat> (397)
S2335

>  <Name> (397)
Oridonin (NSC-250682)

>  <Synonyms> (397)
Isodonol, Rubescenin

>  <Target> (397)
Akt,Bacterial

>  <Form> (397)
free base

>  <CAS> (397)
28957-04-2

>  <URL> (397)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (398)
739

>  <Formula> (398)
C5H4N2O4

>  <MolWeight> (398)
156.09626

>  <Cat> (398)
S2336

>  <Name> (398)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (398)
N/A

>  <Target> (398)
Others

>  <Form> (398)
free base

>  <CAS> (398)
65-86-1

>  <URL> (398)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (399)
740

>  <Formula> (399)
C15H16O3

>  <MolWeight> (399)
244.28574

>  <Cat> (399)
S2337

>  <Name> (399)
Osthole

>  <Synonyms> (399)
Osthol

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
484-12-8

>  <URL> (399)
http://selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (400)
741

>  <Formula> (400)
C15H24N2O2

>  <MolWeight> (400)
264.36326

>  <Cat> (400)
S2338

>  <Name> (400)
Oxymatrine

>  <Synonyms> (400)
Matrine N-oxide

>  <Target> (400)
Immunology & Inflammation related

>  <Form> (400)
free base

>  <CAS> (400)
16837-52-8

>  <URL> (400)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (401)
742

>  <Formula> (401)
C9H10O3

>  <MolWeight> (401)
166.1739

>  <Cat> (401)
S2339

>  <Name> (401)
Paeonol

>  <Synonyms> (401)
Peonol

>  <Target> (401)
MAO

>  <Form> (401)
free base

>  <CAS> (401)
552-41-0

>  <URL> (401)
http://selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (402)
743

>  <Formula> (402)
C15H20O3

>  <MolWeight> (402)
248.3175

>  <Cat> (402)
S2341

>  <Name> (402)
(-)-Parthenolide

>  <Synonyms> (402)
N/A

>  <Target> (402)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (402)
free base

>  <CAS> (402)
20554-84-1

>  <URL> (402)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (403)
746

>  <Formula> (403)
C17H19NO3

>  <MolWeight> (403)
285.33766

>  <Cat> (403)
S2344

>  <Name> (403)
Piperine

>  <Synonyms> (403)
1-Piperoylpiperidine

>  <Target> (403)
P450 (e.g. CYP17)

>  <Form> (403)
free base

>  <CAS> (403)
94-62-2

>  <URL> (403)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (404)
747

>  <Formula> (404)
C21H20O10

>  <MolWeight> (404)
432.3775

>  <Cat> (404)
S2346

>  <Name> (404)
Puerarin

>  <Synonyms> (404)
Kakonein

>  <Target> (404)
5-HT Receptor

>  <Form> (404)
free base

>  <CAS> (404)
3681-99-0

>  <URL> (404)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (405)
748

>  <Formula> (405)
C15H14O9

>  <MolWeight> (405)
338.26626

>  <Cat> (405)
S2347

>  <Name> (405)
Quercetin Dihydrate

>  <Synonyms> (405)
Sophoretin

>  <Target> (405)
PI3K,Sirtuin

>  <Form> (405)
Dihydrate

>  <CAS> (405)
6151-25-3

>  <URL> (405)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/01142513072D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (406)
749

>  <Formula> (406)
C18H13N3O

>  <MolWeight> (406)
287.31532

>  <Cat> (406)
S2349

>  <Name> (406)
Rutaecarpine

>  <Synonyms> (406)
Rutecarpine

>  <Target> (406)
COX

>  <Form> (406)
free base

>  <CAS> (406)
84-26-4

>  <URL> (406)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/01142513072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (407)
750

>  <Formula> (407)
C27H30O16

>  <MolWeight> (407)
610.5175

>  <Cat> (407)
S2350

>  <Name> (407)
Rutin

>  <Synonyms> (407)
Rutoside

>  <Target> (407)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (407)
free base

>  <CAS> (407)
153-18-4

>  <URL> (407)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (408)
751

>  <Formula> (408)
C13H18O7

>  <MolWeight> (408)
286.27782

>  <Cat> (408)
S2351

>  <Name> (408)
Salicin

>  <Synonyms> (408)
Salicoside,Salicine

>  <Target> (408)
COX

>  <Form> (408)
free base

>  <CAS> (408)
138-52-3

>  <URL> (408)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (409)
752

>  <Formula> (409)
C20H36O2

>  <MolWeight> (409)
308.49864

>  <Cat> (409)
S2354

>  <Name> (409)
Sclareol

>  <Synonyms> (409)
N/A

>  <Target> (409)
Others

>  <Form> (409)
free base

>  <CAS> (409)
515-03-7

>  <URL> (409)
http://selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (410)
753

>  <Formula> (410)
C15H12O8

>  <MolWeight> (410)
320.25098

>  <Cat> (410)
S2399

>  <Name> (410)
Dihydromyricetin

>  <Synonyms> (410)
Ampeloptin

>  <Target> (410)
GABA Receptor,ROS

>  <Form> (410)
free base

>  <CAS> (410)
27200-12-0

>  <URL> (410)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (411)
755

>  <Formula> (411)
C15H12O4

>  <MolWeight> (411)
256.25338

>  <Cat> (411)
S2404

>  <Name> (411)
Isoliquiritigenin

>  <Synonyms> (411)
N/A

>  <Target> (411)
Aldose Reductase

>  <Form> (411)
free base

>  <CAS> (411)
961-29-5

>  <URL> (411)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (412)
756

>  <Formula> (412)
C15H22N2O

>  <MolWeight> (412)
246.34798

>  <Cat> (412)
S2405

>  <Name> (412)
Sophocarpine

>  <Synonyms> (412)
N/A

>  <Target> (412)
Potassium Channel

>  <Form> (412)
free base

>  <CAS> (412)
6483-15-4

>  <URL> (412)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (413)
757

>  <Formula> (413)
C15H10O4

>  <MolWeight> (413)
254.2375

>  <Cat> (413)
S2406

>  <Name> (413)
Chrysophanic Acid

>  <Synonyms> (413)
Chrysophanol

>  <Target> (413)
EGFR,mTOR

>  <Form> (413)
free base

>  <CAS> (413)
481-74-3

>  <URL> (413)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (414)
758

>  <Formula> (414)
C15H24O2

>  <MolWeight> (414)
236.34986

>  <Cat> (414)
S2407

>  <Name> (414)
Curcumol

>  <Synonyms> (414)
N/A

>  <Target> (414)
JAK

>  <Form> (414)
free base

>  <CAS> (414)
4871-97-0

>  <URL> (414)
http://selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (415)
759

>  <Formula> (415)
C10H18ClN

>  <MolWeight> (415)
187.70962

>  <Cat> (415)
S2451

>  <Name> (415)
Amantadine HCl

>  <Synonyms> (415)
1-adamantanamine HCl

>  <Target> (415)
Dopamine Receptor

>  <Form> (415)
Hydrochloride

>  <CAS> (415)
665-66-7

>  <URL> (415)
http://selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (416)
764

>  <Formula> (416)
C17H20Cl2N2S

>  <MolWeight> (416)
355.3251

>  <Cat> (416)
S2456

>  <Name> (416)
Chlorpromazine HCl

>  <Synonyms> (416)
Sonazine

>  <Target> (416)
Dopamine Receptor,Potassium Channel

>  <Form> (416)
Hydrochloride

>  <CAS> (416)
69-09-0

>  <URL> (416)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (417)
767

>  <Formula> (417)
C16H14O4

>  <MolWeight> (417)
270.27996

>  <Cat> (417)
S3942

>  <Name> (417)
Cardamonin

>  <Synonyms> (417)
Alpinetin chalcone

>  <Target> (417)
TRP Channel

>  <Form> (417)
free base

>  <CAS> (417)
18956-16-6

>  <URL> (417)
http://selleckchem.com/products/cardamonin.html

$$$$
Estriol.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (418)
769

>  <Formula> (418)
C18H24O3

>  <MolWeight> (418)
288.38136

>  <Cat> (418)
S2466

>  <Name> (418)
Estriol

>  <Synonyms> (418)
NSC-12169

>  <Target> (418)
Estrogen/progestogen Receptor

>  <Form> (418)
free base

>  <CAS> (418)
50-27-1

>  <URL> (418)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (419)
770

>  <Formula> (419)
C14H19N5O4

>  <MolWeight> (419)
321.33176

>  <Cat> (419)
S2467

>  <Name> (419)
Famciclovir

>  <Synonyms> (419)
BRL-42810

>  <Target> (419)
Antiviral

>  <Form> (419)
free base

>  <CAS> (419)
104227-87-4

>  <URL> (419)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (420)
771

>  <Formula> (420)
C15H13N3O2S

>  <MolWeight> (420)
299.34762

>  <Cat> (420)
S2468

>  <Name> (420)
Fenbendazole

>  <Synonyms> (420)
Fenbendazol,Phenbendasol

>  <Target> (420)
Parasite

>  <Form> (420)
free base

>  <CAS> (420)
43210-67-9

>  <URL> (420)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/01142513072D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (421)
772

>  <Formula> (421)
C30H60I3N3O3

>  <MolWeight> (421)
891.52911

>  <Cat> (421)
S2471

>  <Name> (421)
Gallamine Triethiodide

>  <Synonyms> (421)
N/A

>  <Target> (421)
AChR

>  <Form> (421)
tri-quaternary-N iodide salt

>  <CAS> (421)
65-29-2

>  <URL> (421)
http://selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Imatinib.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
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 19  9  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (422)
774

>  <Formula> (422)
C29H31N7O

>  <MolWeight> (422)
493.60274

>  <Cat> (422)
S2475

>  <Name> (422)
Imatinib (STI571)

>  <Synonyms> (422)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (422)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (422)
free base

>  <CAS> (422)
152459-95-5

>  <URL> (422)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2646   11.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   11.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (423)
775

>  <Formula> (423)
C18H35ClN2O6S

>  <MolWeight> (423)
442.9983

>  <Cat> (423)
S2479

>  <Name> (423)
Lincomycin HCl

>  <Synonyms> (423)
Lincocin, NSC 70731,U10149A

>  <Target> (423)
Antibiotics for Mammalian Cell Culture,Anti-infection

>  <Form> (423)
Hydrochloride

>  <CAS> (423)
859-18-7

>  <URL> (423)
http://selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (424)
776

>  <Formula> (424)
C29H34Cl2N2O2

>  <MolWeight> (424)
513.49846

>  <Cat> (424)
S2480

>  <Name> (424)
Loperamide HCl

>  <Synonyms> (424)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (424)
Autophagy,Opioid Receptor

>  <Form> (424)
Hydrochloride

>  <CAS> (424)
34552-83-5

>  <URL> (424)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
TG1012009.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 21  8  1  0  0  0  0
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 18 23  1  0  0  0  0
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 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (425)
781

>  <Formula> (425)
C26H35N7O2S

>  <MolWeight> (425)
509.6668

>  <Cat> (425)
S2692

>  <Name> (425)
TG101209

>  <Synonyms> (425)
N/A

>  <Target> (425)
c-RET,FLT3,JAK

>  <Form> (425)
free base

>  <CAS> (425)
936091-14-4

>  <URL> (425)
http://selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/01142513072D

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    7.7088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    8.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638    6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925    7.5686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8846    4.7888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (426)
782

>  <Formula> (426)
C25H24F2N2O3

>  <MolWeight> (426)
438.4664664

>  <Cat> (426)
S2694

>  <Name> (426)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (426)
Fxr 450

>  <Target> (426)
FXR

>  <Form> (426)
free base

>  <CAS> (426)
629664-81-9

>  <URL> (426)
http://selleckchem.com/products/way-362450.html

$$$$
Moroxydine HCl.cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (427)
787

>  <Formula> (427)
C6H14ClN5O

>  <MolWeight> (427)
207.66126

>  <Cat> (427)
S2486

>  <Name> (427)
Moroxydine HCl

>  <Synonyms> (427)
ABOB hydrochloride

>  <Target> (427)
Antiviral

>  <Form> (427)
Hydrochloride

>  <CAS> (427)
3160-91-6

>  <URL> (427)
http://selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (428)
788

>  <Formula> (428)
C17H20O6

>  <MolWeight> (428)
320.3371

>  <Cat> (428)
S2487

>  <Name> (428)
Mycophenolic acid

>  <Synonyms> (428)
Mycophenolate, RS-61443

>  <Target> (428)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (428)
free base

>  <CAS> (428)
24280-93-1

>  <URL> (428)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (429)
789

>  <Formula> (429)
C19H27NO3

>  <MolWeight> (429)
317.42258

>  <Cat> (429)
S2489

>  <Name> (429)
Nateglinide

>  <Synonyms> (429)
Starlix,A-4166,SDZ DJN 608

>  <Target> (429)
Potassium Channel

>  <Form> (429)
free base

>  <CAS> (429)
105816-04-4

>  <URL> (429)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/01142513072D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (430)
791

>  <Formula> (430)
C31H35N2NaO11

>  <MolWeight> (430)
634.60617

>  <Cat> (430)
S2492

>  <Name> (430)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (430)
Albamycin,Cathomycin,NSC 2382

>  <Target> (430)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (430)
Sodium Salt

>  <CAS> (430)
1476-53-5

>  <URL> (430)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olopatadine HCl.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (431)
793

>  <Formula> (431)
C21H24ClNO3

>  <MolWeight> (431)
373.87316

>  <Cat> (431)
S2494

>  <Name> (431)
Olopatadine HCl

>  <Synonyms> (431)
ALO4943A,KW4679

>  <Target> (431)
Histamine Receptor

>  <Form> (431)
Hydrochloride

>  <CAS> (431)
140462-76-6

>  <URL> (431)
http://selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (432)
794

>  <Formula> (432)
C13H12N2O2

>  <MolWeight> (432)
228.24658

>  <Cat> (432)
S2496

>  <Name> (432)
Ozagrel

>  <Synonyms> (432)
OKY-046

>  <Target> (432)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (432)
free base

>  <CAS> (432)
82571-53-7

>  <URL> (432)
http://selleckchem.com/products/Ozagrel.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (433)
797

>  <Formula> (433)
C20H29ClN2O4

>  <MolWeight> (433)
396.90826

>  <Cat> (433)
S2502

>  <Name> (433)
Quinine HCl Dihydrate

>  <Synonyms> (433)
N/A

>  <Target> (433)
Potassium Channel

>  <Form> (433)
Hydrochloride dihydrate

>  <CAS> (433)
6119-47-7

>  <URL> (433)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Ribavirin.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (434)
799

>  <Formula> (434)
C8H12N4O5

>  <MolWeight> (434)
244.20468

>  <Cat> (434)
S2504

>  <Name> (434)
Ribavirin (ICN-1229)

>  <Synonyms> (434)
NSC-163039, RTCA, Tribavirin

>  <Target> (434)
Antiviral

>  <Form> (434)
free base

>  <CAS> (434)
36791-04-5

>  <URL> (434)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/01142513072D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (435)
800

>  <Formula> (435)
C22H23N3O7S

>  <MolWeight> (435)
473.49892

>  <Cat> (435)
S2505

>  <Name> (435)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (435)
BRL-49653C

>  <Target> (435)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (435)
Maleate

>  <CAS> (435)
155141-29-0

>  <URL> (435)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (436)
803

>  <Formula> (436)
C14H26Cl2N2O7

>  <MolWeight> (436)
405.27144

>  <Cat> (436)
S2510

>  <Name> (436)
Spectinomycin 2HCl

>  <Synonyms> (436)
Actinospectacin

>  <Target> (436)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (436)
dihydrochloride

>  <CAS> (436)
21736-83-4

>  <URL> (436)
http://selleckchem.com/products/Spectinomycin-hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (437)
804

>  <Formula> (437)
C12H14N4O4S

>  <MolWeight> (437)
310.32896

>  <Cat> (437)
S2511

>  <Name> (437)
Sulfadoxine

>  <Synonyms> (437)
Sulphadoxine

>  <Target> (437)
Anti-infection

>  <Form> (437)
free base

>  <CAS> (437)
2447-57-6

>  <URL> (437)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (438)
805

>  <Formula> (438)
C21H26ClN

>  <MolWeight> (438)
327.89084

>  <Cat> (438)
S2557

>  <Name> (438)
Terbinafine HCl

>  <Synonyms> (438)
KWD 201,KWD 2019,TDT 067 hydrochloride

>  <Target> (438)
Fungal

>  <Form> (438)
Hydrochloride

>  <CAS> (438)
78628-80-5

>  <URL> (438)
http://selleckchem.com/products/Terbinafine-hydrochloride-Lamisil.html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (439)
807

>  <Formula> (439)
C20H24ClN

>  <MolWeight> (439)
313.86426

>  <Cat> (439)
S2517

>  <Name> (439)
Maprotiline HCl

>  <Synonyms> (439)
N/A

>  <Target> (439)
Adrenergic Receptor

>  <Form> (439)
Hydrochloride

>  <CAS> (439)
10347-81-6

>  <URL> (439)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (440)
808

>  <Formula> (440)
C14H15ClN2

>  <MolWeight> (440)
246.7353

>  <Cat> (440)
S2519

>  <Name> (440)
Naphazoline HCl

>  <Synonyms> (440)
N/A

>  <Target> (440)
Adrenergic Receptor

>  <Form> (440)
Hydrochloride

>  <CAS> (440)
550-99-2

>  <URL> (440)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (441)
812

>  <Formula> (441)
C12H17NO2

>  <MolWeight> (441)
207.26888

>  <Cat> (441)
S2528

>  <Name> (441)
Ciclopirox

>  <Synonyms> (441)
HOE 296b, Penlac

>  <Target> (441)
ATPase,Fungal

>  <Form> (441)
Free Base

>  <CAS> (441)
29342-05-0

>  <URL> (441)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Asaraldehyde.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (442)
814

>  <Formula> (442)
C10H12O4

>  <MolWeight> (442)
196.19988

>  <Cat> (442)
S2531

>  <Name> (442)
Asaraldehyde

>  <Synonyms> (442)
Asaronaldehyde

>  <Target> (442)
COX

>  <Form> (442)
free base

>  <CAS> (442)
4460-86-0

>  <URL> (442)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/01142513072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (443)
815

>  <Formula> (443)
C22H38O7

>  <MolWeight> (443)
414.53292

>  <Cat> (443)
S2532

>  <Name> (443)
L-Ascorbyl 6-palmitate

>  <Synonyms> (443)
N/A

>  <Form> (443)
free base

>  <CAS> (443)
137-66-6

>  <URL> (443)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (444)
817

>  <Formula> (444)
C18H15Cl4N3O4

>  <MolWeight> (444)
479.1414

>  <Cat> (444)
S2534

>  <Name> (444)
Isoconazole nitrate

>  <Synonyms> (444)
Travogen,Adestan G 100, R 15454

>  <Target> (444)
Fungal

>  <Form> (444)
Nitrate

>  <CAS> (444)
24168-96-5

>  <URL> (444)
http://selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Econazole nitrate.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (445)
818

>  <Formula> (445)
C18H16Cl3N3O4

>  <MolWeight> (445)
444.69634

>  <Cat> (445)
S2535

>  <Name> (445)
Econazole nitrate

>  <Synonyms> (445)
NSC 243115,Spectazole

>  <Target> (445)
Calcium Channel,Fungal

>  <Form> (445)
Nitrate

>  <CAS> (445)
24169-02-6

>  <URL> (445)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (446)
819

>  <Formula> (446)
C18H14Cl4N2O

>  <MolWeight> (446)
416.12856

>  <Cat> (446)
S2536

>  <Name> (446)
Miconazole

>  <Synonyms> (446)
Monistat,R18134

>  <Target> (446)
Fungal

>  <Form> (446)
Free Base

>  <CAS> (446)
22916-47-8

>  <URL> (446)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (447)
820

>  <Formula> (447)
C7H11N3O3

>  <MolWeight> (447)
185.18054

>  <Cat> (447)
S2537

>  <Name> (447)
Secnidazole

>  <Synonyms> (447)
PM 185184, RP 14539

>  <Target> (447)
Anti-infection

>  <Form> (447)
free base

>  <CAS> (447)
3366-95-8

>  <URL> (447)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
fty720.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (448)
822

>  <Formula> (448)
C19H34ClNO2

>  <MolWeight> (448)
343.93176

>  <Cat> (448)
S5002

>  <Name> (448)
Fingolimod (FTY720) HCl

>  <Synonyms> (448)
Fingolimod Hydrochloride,FTY720

>  <Target> (448)
S1P Receptor

>  <Form> (448)
Hydrochloride

>  <CAS> (448)
162359-56-0

>  <URL> (448)
http://selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (449)
823

>  <Formula> (449)
C43H68ClNO11

>  <MolWeight> (449)
810.45312

>  <Cat> (449)
S5004

>  <Name> (449)
Pimecrolimus

>  <Synonyms> (449)
Elidel,SDZ-ASM 981

>  <Target> (449)
Immunology & Inflammation related

>  <Form> (449)
free base

>  <CAS> (449)
137071-32-0

>  <URL> (449)
http://selleckchem.com/products/Pimecrolimus.html

$$$$
CAL-1011.cdx
csChFnd80/01142513072D

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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (450)
826

>  <Formula> (450)
C22H18FN7O

>  <MolWeight> (450)
415.4230232

>  <Cat> (450)
S2226

>  <Name> (450)
Idelalisib

>  <Synonyms> (450)
CAL-101, GS-1101

>  <Target> (450)
Autophagy,PI3K

>  <Form> (450)
free base

>  <CAS> (450)
870281-82-6

>  <URL> (450)
http://selleckchem.com/products/CAL-101.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    3.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146    2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    3.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    8.2250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (451)
830

>  <Formula> (451)
C20H16ClN5O3

>  <MolWeight> (451)
409.82574

>  <Cat> (451)
S2231

>  <Name> (451)
Telatinib

>  <Synonyms> (451)
BAY 57-9352

>  <Target> (451)
c-Kit,PDGFR,VEGFR

>  <Form> (451)
free base

>  <CAS> (451)
332012-40-5

>  <URL> (451)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/01142513072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061    5.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3054    5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    9.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723   10.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (452)
831

>  <Formula> (452)
C28H34O15

>  <MolWeight> (452)
610.56056

>  <Cat> (452)
S2332

>  <Name> (452)
Neohesperidin

>  <Synonyms> (452)
NSC 31048

>  <Target> (452)
ROS

>  <Form> (452)
free base

>  <CAS> (452)
13241-33-3

>  <URL> (452)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6011    4.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    2.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2342    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    4.9146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6507    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8589    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0053    3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0747    4.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1379    5.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0075    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    6.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
  7 21  2  0  0  0  0
  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 29  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (453)
833

>  <Formula> (453)
C19H18ClN5O7S3

>  <MolWeight> (453)
560.02352

>  <Cat> (453)
S2543

>  <Name> (453)
Ceftiofur HCl

>  <Synonyms> (453)
U-67279A,Excenel hydrochloride

>  <Target> (453)
Antibiotics,Bacterial

>  <Form> (453)
Hydrochloride

>  <CAS> (453)
103980-44-5

>  <URL> (453)
http://selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/01142513072D

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2951    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    9.6679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951   10.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1976   12.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    8.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0951    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7951   11.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   10.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   12.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9927    7.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2931    0.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5932    2.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3622    4.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7083    5.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7627    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4165    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7788    6.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4626    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450    6.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    7.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454    1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521    3.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 19 20  1  0  0  0  0
 15 21  1  6  0  0  0
 14 22  1  6  0  0  0
 16 23  1  6  0  0  0
  2 24  1  6  0  0  0
  3 25  2  0  0  0  0
 12 26  1  1  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28  1  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 34 35  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  1  0  0  0
 28 45  1  6  0  0  0
 28 46  1  1  0  0  0
 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
 34 47  1  6  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (454)
835

>  <Formula> (454)
C37H67NO13

>  <MolWeight> (454)
733.92678

>  <Cat> (454)
s1635

>  <Name> (454)
Erythromycin

>  <Synonyms> (454)
E-Mycin

>  <Target> (454)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (454)
Free Base

>  <CAS> (454)
114-07-8

>  <URL> (454)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
PP121.cdx
csChFnd80/01142513072D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    6.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    6.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (455)
840

>  <Formula> (455)
C17H17N7

>  <MolWeight> (455)
319.36378

>  <Cat> (455)
S2622

>  <Name> (455)
PP121

>  <Synonyms> (455)
N/A

>  <Target> (455)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (455)
free base

>  <CAS> (455)
1092788-83-4

>  <URL> (455)
http://selleckchem.com/products/PP121.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (456)
844

>  <Formula> (456)
C19H19ClN3NaO6S

>  <MolWeight> (456)
475.87843

>  <Cat> (456)
S2564

>  <Name> (456)
Cloxacillin Sodium

>  <Synonyms> (456)
Cloxacap,BRL 1621 sodium salt

>  <Target> (456)
Anti-infection

>  <Form> (456)
Sodium Salt & hydrate

>  <CAS> (456)
7081-44-9

>  <URL> (456)
http://selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (457)
846

>  <Formula> (457)
C23H30O6

>  <MolWeight> (457)
402.4807

>  <Cat> (457)
S2559

>  <Name> (457)
Cortisone acetate

>  <Synonyms> (457)
Cortone,NSC 49420

>  <Target> (457)
Glucocorticoid Receptor

>  <Form> (457)
free base

>  <CAS> (457)
50-04-4

>  <URL> (457)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Rosiglitazone.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C18H19N3O3S

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>  <Cat> (458)
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>  <Name> (458)
Rosiglitazone (BRL 49653)

>  <Synonyms> (458)
BRL 49653

>  <Target> (458)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (458)
Free Base

>  <CAS> (458)
122320-73-4

>  <URL> (458)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (459)
851

>  <Formula> (459)
C33H32Cl2F3NO3

>  <MolWeight> (459)
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>  <Cat> (459)
S2630

>  <Name> (459)
GW3965 HCl

>  <Synonyms> (459)
N/A

>  <Target> (459)
Liver X Receptor

>  <Form> (459)
hydrochloride

>  <CAS> (459)
405911-17-3

>  <URL> (459)
http://selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (460)
852

>  <Formula> (460)
C22H19N5O

>  <MolWeight> (460)
369.41916

>  <Cat> (460)
S2230

>  <Name> (460)
Galunisertib (LY2157299)

>  <Synonyms> (460)
N/A

>  <Target> (460)
TGF-beta/Smad

>  <Form> (460)
free base

>  <CAS> (460)
700874-72-2

>  <URL> (460)
http://selleckchem.com/products/ly2157299.html

$$$$
TAK733.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (461)
854

>  <Formula> (461)
C17H15F2IN4O4

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>  <Name> (461)
TAK-733

>  <Synonyms> (461)
N/A

>  <Target> (461)
MEK

>  <Form> (461)
free base

>  <CAS> (461)
1035555-63-5

>  <URL> (461)
http://selleckchem.com/products/tak-733.html

$$$$
R7935788.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (466)
868

>  <Formula> (466)
C20H19F2N3O5

>  <MolWeight> (466)
419.3787664

>  <Cat> (466)
S2667

>  <Name> (466)
Dolutegravir (GSK1349572)

>  <Synonyms> (466)
GSK1349572,S/GSK1349572,Tivicay

>  <Target> (466)
Integrase

>  <Form> (466)
free base

>  <CAS> (466)
1051375-16-6

>  <URL> (466)
http://selleckchem.com/products/s-gsk1349572.html

$$$$
WAY-600.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (467)
876

>  <Formula> (467)
C28H30N8O

>  <MolWeight> (467)
494.5908

>  <Cat> (467)
S2689

>  <Name> (467)
WAY-600

>  <Synonyms> (467)
N/A

>  <Target> (467)
mTOR

>  <Form> (467)
free base

>  <CAS> (467)
1062159-35-6

>  <URL> (467)
http://selleckchem.com/products/way-600.html

$$$$
BMS-754807.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (468)
880

>  <Formula> (468)
C23H24FN9O

>  <MolWeight> (468)
461.4947632

>  <Cat> (468)
S1124

>  <Name> (468)
BMS-754807

>  <Synonyms> (468)
N/A

>  <Target> (468)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (468)
free base

>  <CAS> (468)
1001350-96-4

>  <URL> (468)
http://selleckchem.com/products/BMS-754807.html

$$$$
Suplatast tosylate.cdx
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>  <Mol_ID> (469)
882

>  <Formula> (469)
C23H33NO7S2

>  <MolWeight> (469)
499.64062

>  <Cat> (469)
S2015

>  <Name> (469)
Suplatast Tosylate

>  <Synonyms> (469)
IPD-1151T, Suplatast Tosilate

>  <Target> (469)
Interleukins

>  <Form> (469)
Tosylate

>  <CAS> (469)
94055-76-2

>  <URL> (469)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
TWS119.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (470)
883

>  <Formula> (470)
C18H14N4O2

>  <MolWeight> (470)
318.32936

>  <Cat> (470)
S1590

>  <Name> (470)
TWS119

>  <Synonyms> (470)
N/A

>  <Target> (470)
Autophagy,GSK-3

>  <Form> (470)
free base

>  <CAS> (470)
601514-19-6

>  <URL> (470)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (471)
884

>  <Formula> (471)
C25H26ClN5O3

>  <MolWeight> (471)
479.95864

>  <Cat> (471)
S1012

>  <Name> (471)
BMS-536924

>  <Synonyms> (471)
CS-0117

>  <Target> (471)
IGF-1R

>  <Form> (471)
free base

>  <CAS> (471)
468740-43-4

>  <URL> (471)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (472)
885

>  <Formula> (472)
C21H27N7O3

>  <MolWeight> (472)
425.48418

>  <Cat> (472)
S1113

>  <Name> (472)
GSK690693

>  <Synonyms> (472)
N/A

>  <Target> (472)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (472)
free base

>  <CAS> (472)
937174-76-0

>  <URL> (472)
http://selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (473)
886

>  <Formula> (473)
C26H32F2O7

>  <MolWeight> (473)
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>  <Cat> (473)
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>  <Name> (473)
Fluocinonide

>  <Synonyms> (473)
Vanos,nsc 101791

>  <Target> (473)
Glucocorticoid Receptor

>  <Form> (473)
free base

>  <CAS> (473)
356-12-7

>  <URL> (473)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
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csChFnd80/01142513072D

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    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (474)
887

>  <Formula> (474)
C20H24O9

>  <MolWeight> (474)
408.39916

>  <Cat> (474)
S2026

>  <Name> (474)
Ginkgolide A

>  <Synonyms> (474)
BN52020

>  <Target> (474)
GABA Receptor

>  <Form> (474)
free base

>  <CAS> (474)
15291-75-5

>  <URL> (474)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (475)
888

>  <Formula> (475)
C21H20O6

>  <MolWeight> (475)
368.3799

>  <Cat> (475)
S1848

>  <Name> (475)
Curcumin

>  <Synonyms> (475)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (475)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (475)
free base

>  <CAS> (475)
458-37-7

>  <URL> (475)
http://selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 15  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (476)
889

>  <Formula> (476)
C20H22N2O6

>  <MolWeight> (476)
386.39848

>  <Cat> (476)
S2813

>  <Name> (476)
Ciproxifan Maleate

>  <Synonyms> (476)
FUB 359

>  <Target> (476)
Histamine Receptor

>  <Form> (476)
Maleate

>  <CAS> (476)
184025-19-2

>  <URL> (476)
http://selleckchem.com/products/ciproxifan.html

$$$$
Prednisolone acetate.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (477)
891

>  <Formula> (477)
C23H30O6

>  <MolWeight> (477)
402.4807

>  <Cat> (477)
S2570

>  <Name> (477)
Prednisolone Acetate

>  <Synonyms> (477)
Omnipred,Prednisolone-21-acetate

>  <Target> (477)
Glucocorticoid Receptor

>  <Form> (477)
free base

>  <CAS> (477)
52-21-1

>  <URL> (477)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (478)
892

>  <Formula> (478)
C6H8O4

>  <MolWeight> (478)
144.12532

>  <Cat> (478)
S2586

>  <Name> (478)
Dimethyl Fumarate

>  <Synonyms> (478)
DMF,Tecfidera,BG-12

>  <Target> (478)
Nrf2

>  <Form> (478)
free base

>  <CAS> (478)
624-49-7

>  <URL> (478)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
PF3845.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (479)
896

>  <Formula> (479)
C24H23F3N4O2

>  <MolWeight> (479)
456.4602296

>  <Cat> (479)
S2666

>  <Name> (479)
PF-3845

>  <Synonyms> (479)
N/A

>  <Target> (479)
FAAH

>  <Form> (479)
free base

>  <CAS> (479)
1196109-52-0

>  <URL> (479)
http://selleckchem.com/products/pf-3845.html

$$$$
PHA-665752.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (480)
900

>  <Formula> (480)
C32H34Cl2N4O4S

>  <MolWeight> (480)
641.60776

>  <Cat> (480)
S1070

>  <Name> (480)
PHA-665752

>  <Synonyms> (480)
N/A

>  <Target> (480)
c-Met

>  <Form> (480)
free base

>  <CAS> (480)
477575-56-7

>  <URL> (480)
http://selleckchem.com/products/PHA-665752.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (481)
901

>  <Formula> (481)
C16H18N3NaO5S

>  <MolWeight> (481)
387.38599

>  <Cat> (481)
S2565

>  <Name> (481)
Amoxicillin Sodium

>  <Synonyms> (481)
Clavulanate,Amoxycillin sodium

>  <Target> (481)
Antibiotics,Bacterial

>  <Form> (481)
Sodium Salt

>  <CAS> (481)
34642-77-8

>  <URL> (481)
http://selleckchem.com/products/amoxicillin-amox.html

$$$$
Geldanamycin.cdx
csChFnd80/01142513072D

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C29H40N2O9

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>  <Cat> (482)
S2713

>  <Name> (482)
Geldanamycin (NSC 122750)

>  <Synonyms> (482)
NSC 122750

>  <Target> (482)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (482)
free base

>  <CAS> (482)
30562-34-6

>  <URL> (482)
http://selleckchem.com/products/geldanamycin.html

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csChFnd80/01142513072D

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>  <Mol_ID> (483)
905

>  <Formula> (483)
C26H29N3O3

>  <MolWeight> (483)
431.52676

>  <Cat> (483)
S2700

>  <Name> (483)
Tirbanibulin

>  <Synonyms> (483)
KX2-391,KX 01

>  <Target> (483)
Src

>  <Form> (483)
free base

>  <CAS> (483)
897016-82-9

>  <URL> (483)
http://selleckchem.com/products/kx2-391.html

$$$$
GSK1838705A.cdx
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>  <Formula> (484)
C27H29FN8O3

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>  <Name> (484)
GSK1838705A

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N/A

>  <Target> (484)
ALK,IGF-1R

>  <Form> (484)
free base

>  <CAS> (484)
1116235-97-2

>  <URL> (484)
http://selleckchem.com/products/gsk1838705a.html

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>  <Mol_ID> (485)
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>  <Formula> (485)
C23H23N3O3

>  <MolWeight> (485)
389.44702

>  <Cat> (485)
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>  <Name> (485)
ZM 336372

>  <Synonyms> (485)
Zinc00581684

>  <Target> (485)
Raf

>  <Form> (485)
free base

>  <CAS> (485)
208260-29-1

>  <URL> (485)
http://selleckchem.com/products/zm-336372.html

$$$$
TG101348.cdx
csChFnd80/01142513072D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 23  1  0  0  0  0
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 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (486)
912

>  <Formula> (486)
C27H36N6O3S

>  <MolWeight> (486)
524.67814

>  <Cat> (486)
S2736

>  <Name> (486)
Fedratinib (TG101348)

>  <Synonyms> (486)
SAR302503

>  <Target> (486)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (486)
free base

>  <CAS> (486)
936091-26-8

>  <URL> (486)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18  1  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (487)
917

>  <Formula> (487)
C20H23BrN2O4

>  <MolWeight> (487)
435.31162

>  <Cat> (487)
S2585

>  <Name> (487)
Brompheniramine hydrogen maleate

>  <Synonyms> (487)
Brompheniramine maleate

>  <Target> (487)
Histamine Receptor

>  <Form> (487)
Maleate

>  <CAS> (487)
980-71-2

>  <URL> (487)
http://selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (488)
918

>  <Formula> (488)
C24H26N2O4

>  <MolWeight> (488)
406.47424

>  <Cat> (488)
S1831

>  <Name> (488)
Carvedilol

>  <Synonyms> (488)
BM-14190, SKF 105517

>  <Target> (488)
Adrenergic Receptor

>  <Form> (488)
free base

>  <CAS> (488)
72956-09-3

>  <URL> (488)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (489)
919

>  <Formula> (489)
C9H14ClNO2

>  <MolWeight> (489)
203.66596

>  <Cat> (489)
S2569

>  <Name> (489)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (489)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (489)
Adrenergic Receptor

>  <Form> (489)
Hydrochloride

>  <CAS> (489)
61-76-7

>  <URL> (489)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
ADONITOL.cdx
csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (490)
921

>  <Formula> (490)
C5H12O5

>  <MolWeight> (490)
152.14578

>  <Cat> (490)
S2612

>  <Name> (490)
Ribitol

>  <Synonyms> (490)
Adonitol

>  <Target> (490)
Anti-infection

>  <Form> (490)
free base

>  <CAS> (490)
488-81-3

>  <URL> (490)
http://selleckchem.com/products/ribitol-adonitol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (491)
923

>  <Formula> (491)
C21H21Cl2NO5

>  <MolWeight> (491)
438.30114

>  <Cat> (491)
S2679

>  <Name> (491)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (491)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (491)
Autophagy,CDK,HIV

>  <Form> (491)
Hydrochloride

>  <CAS> (491)
131740-09-5

>  <URL> (491)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (492)
924

>  <Formula> (492)
C22H19BrF2N2O3

>  <MolWeight> (492)
477.2986664

>  <Cat> (492)
S2726

>  <Name> (492)
PH-797804

>  <Synonyms> (492)
N/A

>  <Target> (492)
p38 MAPK

>  <Form> (492)
free base

>  <CAS> (492)
586379-66-0

>  <URL> (492)
http://selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (493)
925

>  <Formula> (493)
C24H25ClFN5O2

>  <MolWeight> (493)
469.9390032

>  <Cat> (493)
S2727

>  <Name> (493)
Dacomitinib (PF-00299804)

>  <Synonyms> (493)
PF299804,PF299

>  <Target> (493)
Apoptosis related,EGFR,HER2

>  <Form> (493)
free base

>  <CAS> (493)
1110813-31-4

>  <URL> (493)
http://selleckchem.com/products/pf299804.html

$$$$
SB415286.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (494)
926

>  <Formula> (494)
C16H10ClN3O5

>  <MolWeight> (494)
359.7207

>  <Cat> (494)
S2729

>  <Name> (494)
SB415286

>  <Synonyms> (494)
N/A

>  <Target> (494)
Apoptosis related,GSK-3

>  <Form> (494)
free base

>  <CAS> (494)
264218-23-7

>  <URL> (494)
http://selleckchem.com/products/sb-415286.html

$$$$
CP868569.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (495)
931

>  <Formula> (495)
C26H29N5O2

>  <MolWeight> (495)
443.54076

>  <Cat> (495)
S2730

>  <Name> (495)
Crenolanib (CP-868596)

>  <Synonyms> (495)
ARO 002

>  <Target> (495)
FLT3,Mitophagy,PDGFR

>  <Form> (495)
free base

>  <CAS> (495)
670220-88-9

>  <URL> (495)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (496)
932

>  <Formula> (496)
C8H11NO4S2

>  <MolWeight> (496)
249.30724

>  <Cat> (496)
S1825

>  <Name> (496)
Erdosteine

>  <Synonyms> (496)
KW-9144,RV 144

>  <Target> (496)
NF-¦ÊB

>  <Form> (496)
free base

>  <CAS> (496)
84611-23-4

>  <URL> (496)
http://selleckchem.com/products/erdosteine.html

$$$$
Fenoprofen calcium.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (497)
933

>  <Formula> (497)
C30H26CaO6

>  <MolWeight> (497)
522.60184

>  <Cat> (497)
S1823

>  <Name> (497)
Fenoprofen Calcium

>  <Synonyms> (497)
N/A

>  <Target> (497)
Immunology & Inflammation related

>  <Form> (497)
Calcium salt

>  <CAS> (497)
34597-40-5

>  <URL> (497)
http://selleckchem.com/products/fenoprofen-calcium.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (498)
937

>  <Formula> (498)
C20H22ClN3O2

>  <MolWeight> (498)
371.86058

>  <Cat> (498)
S2627

>  <Name> (498)
Tubastatin A HCl

>  <Synonyms> (498)
TSA HCl

>  <Target> (498)
HDAC

>  <Form> (498)
Hydrochloride

>  <CAS> (498)
1310693-92-5

>  <URL> (498)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (499)
938

>  <Formula> (499)
C16H14ClN3O2

>  <MolWeight> (499)
315.75426

>  <Cat> (499)
S2728

>  <Name> (499)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (499)
NSC 693255

>  <Target> (499)
EGFR,HCV,PI4K

>  <Form> (499)
free base

>  <CAS> (499)
153436-53-4,175178-82-2

>  <URL> (499)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Clorsulon.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (500)
942

>  <Formula> (500)
C8H8Cl3N3O4S2

>  <MolWeight> (500)
380.65582

>  <Cat> (500)
S2613

>  <Name> (500)
Clorsulon

>  <Synonyms> (500)
MK-401,L631529

>  <Target> (500)
Anti-infection

>  <Form> (500)
free base

>  <CAS> (500)
60200-06-8

>  <URL> (500)
http://selleckchem.com/products/clorsulon.html

$$$$
Fluticasone propionate.cdx
csChFnd80/01142513072D

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    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (501)
944

>  <Formula> (501)
C25H31F3O5S

>  <MolWeight> (501)
500.5708496

>  <Cat> (501)
S1992

>  <Name> (501)
Fluticasone propionate

>  <Synonyms> (501)
CCI-187881

>  <Target> (501)
Glucocorticoid Receptor

>  <Form> (501)
free base

>  <CAS> (501)
80474-14-2

>  <URL> (501)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/01142513072D

 58 59  0  0  0  0  0  0  0  0999 V2000
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   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
945

>  <Formula> (502)
C42H52N4O12

>  <MolWeight> (502)
804.88188

>  <Cat> (502)
S2020

>  <Name> (502)
Formoterol Hemifumarate

>  <Synonyms> (502)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (502)
Adrenergic Receptor

>  <Form> (502)
Hemifumarate

>  <CAS> (502)
43229-80-7

>  <URL> (502)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (503)
946

>  <Formula> (503)
C23H23NO5S

>  <MolWeight> (503)
425.49742

>  <Cat> (503)
S2024

>  <Name> (503)
Ketotifen Fumarate

>  <Synonyms> (503)
HC 20511 fumarate

>  <Target> (503)
Histamine Receptor

>  <Form> (503)
Fumarate

>  <CAS> (503)
34580-14-8

>  <URL> (503)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/01142513072D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (504)
947

>  <Formula> (504)
C26H33NO6

>  <MolWeight> (504)
455.54332

>  <Cat> (504)
S1994

>  <Name> (504)
Lacidipine

>  <Synonyms> (504)
GX-1048, GR-43659X, SN-305

>  <Target> (504)
Calcium Channel

>  <Form> (504)
free base

>  <CAS> (504)
103890-78-4

>  <URL> (504)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/01142513072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (505)
948

>  <Formula> (505)
C17H19N3

>  <MolWeight> (505)
265.35286

>  <Cat> (505)
S2016

>  <Name> (505)
Mirtazapine

>  <Synonyms> (505)
Org3770,6-Azamianserin

>  <Target> (505)
5-HT Receptor

>  <Form> (505)
free base

>  <CAS> (505)
85650-52-8

>  <URL> (505)
http://selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (506)
949

>  <Formula> (506)
C27H30Cl2O6

>  <MolWeight> (506)
521.4295

>  <Cat> (506)
S1987

>  <Name> (506)
Mometasone furoate

>  <Synonyms> (506)
SCH-32088,mometasone 17-furoate

>  <Target> (506)
Glucocorticoid Receptor

>  <Form> (506)
Furoate

>  <CAS> (506)
83919-23-7

>  <URL> (506)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Pidotimod.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
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 12  9  1  6  0  0  0
  3  9  1  0  0  0  0
M  END
>  <Mol_ID> (507)
950

>  <Formula> (507)
C9H12N2O4S

>  <MolWeight> (507)
244.26758

>  <Cat> (507)
S3106

>  <Name> (507)
Pidotimod

>  <Synonyms> (507)
Pidotomod

>  <Target> (507)
Immunology & Inflammation related

>  <Form> (507)
free base

>  <CAS> (507)
121808-62-6

>  <URL> (507)
http://selleckchem.com/products/pidotimod.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (508)
951

>  <Formula> (508)
C8H12ClNO3

>  <MolWeight> (508)
205.63878

>  <Cat> (508)
S3113

>  <Name> (508)
Pyridoxine HCl

>  <Synonyms> (508)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (508)
Vitamin

>  <Form> (508)
Hydrochloride

>  <CAS> (508)
58-56-0

>  <URL> (508)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Aspartame.cdx
csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (509)
956

>  <Formula> (509)
C14H18N2O5

>  <MolWeight> (509)
294.30312

>  <Cat> (509)
S2036

>  <Name> (509)
Aspartame

>  <Synonyms> (509)
SC-18862,Nutrasweet

>  <Target> (509)
Others

>  <Form> (509)
free base

>  <CAS> (509)
22839-47-0

>  <URL> (509)
http://selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (510)
957

>  <Formula> (510)
C22H18N2

>  <MolWeight> (510)
310.39172

>  <Cat> (510)
S1854

>  <Name> (510)
Bifonazole

>  <Synonyms> (510)
Bay h 4502,(¡À)-bifonazole

>  <Target> (510)
Fungal

>  <Form> (510)
free base

>  <CAS> (510)
60628-96-8

>  <URL> (510)
http://selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (511)
958

>  <Formula> (511)
C19H18Cl3N3O3S

>  <MolWeight> (511)
474.78852

>  <Cat> (511)
S1833

>  <Name> (511)
Butoconazole nitrate

>  <Synonyms> (511)
RS-35887

>  <Target> (511)
Fungal,IFN,Interleukins,TNF-alpha

>  <Form> (511)
Nitrate

>  <CAS> (511)
64872-77-1

>  <URL> (511)
http://selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (512)
959

>  <Formula> (512)
C9H13N5O4

>  <MolWeight> (512)
255.23062

>  <Cat> (512)
S1878

>  <Name> (512)
Ganciclovir (BW 759)

>  <Synonyms> (512)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (512)
CMV

>  <Form> (512)
free base

>  <CAS> (512)
82410-32-0

>  <URL> (512)
http://selleckchem.com/products/ganciclovir.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (513)
961

>  <Formula> (513)
C12H14N4O4S

>  <MolWeight> (513)
310.32896

>  <Cat> (513)
S1962

>  <Name> (513)
Sulphadimethoxine

>  <Synonyms> (513)
N/A

>  <Target> (513)
Anti-infection

>  <Form> (513)
free base

>  <CAS> (513)
122-11-2

>  <URL> (513)
http://selleckchem.com/products/sulphadimethoxine.html

$$$$
Cefoperazone acid.cdx
csChFnd80/01142513072D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (514)
964

>  <Formula> (514)
C25H27N9O8S2

>  <MolWeight> (514)
645.66738

>  <Cat> (514)
S1611

>  <Name> (514)
Cefoperazone

>  <Synonyms> (514)
N/A

>  <Target> (514)
Antibiotics

>  <Form> (514)
free base

>  <CAS> (514)
62893-19-0

>  <URL> (514)
http://selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/01142513072D

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    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 28 13  1  0  0  0  0
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M  END
>  <Mol_ID> (515)
965

>  <Formula> (515)
C21H18ClNO6

>  <MolWeight> (515)
415.82372

>  <Cat> (515)
S2602

>  <Name> (515)
Acemetacin

>  <Synonyms> (515)
K-708,TVX 1322

>  <Target> (515)
COX

>  <Form> (515)
free base

>  <CAS> (515)
53164-05-9

>  <URL> (515)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/01142513072D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (516)
966

>  <Formula> (516)
C33H47NO13

>  <MolWeight> (516)
665.72518

>  <Cat> (516)
S1517

>  <Name> (516)
Natamycin

>  <Synonyms> (516)
Pimaricin

>  <Target> (516)
Fungal

>  <Form> (516)
free base

>  <CAS> (516)
7681-93-8

>  <URL> (516)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/01142513072D

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (517)
967

>  <Formula> (517)
C47H75NO17

>  <MolWeight> (517)
926.0949

>  <Cat> (517)
S1934

>  <Name> (517)
Nystatin (Fungicidin)

>  <Synonyms> (517)
Fungicidin

>  <Target> (517)
Antibiotics for Mammalian Cell Culture,Fungal

>  <Form> (517)
free base

>  <CAS> (517)
62997-67-5

>  <URL> (517)
http://selleckchem.com/products/Nystatin(Mycostatin).html

$$$$
Clobetasol propionate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (518)
969

>  <Formula> (518)
C25H32ClFO5

>  <MolWeight> (518)
466.9699832

>  <Cat> (518)
S2584

>  <Name> (518)
Clobetasol propionate

>  <Synonyms> (518)
CGP9555, CCl 4725

>  <Target> (518)
Glucocorticoid Receptor

>  <Form> (518)
free base

>  <CAS> (518)
25122-46-7

>  <URL> (518)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Phenacetin.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (519)
973

>  <Formula> (519)
C10H13NO2

>  <MolWeight> (519)
179.21572

>  <Cat> (519)
S2577

>  <Name> (519)
Phenacetin

>  <Synonyms> (519)
Acetophenetidin

>  <Target> (519)
COX

>  <Form> (519)
free base

>  <CAS> (519)
62-44-2

>  <URL> (519)
http://selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (520)
974

>  <Formula> (520)
C19H20N2O3S

>  <MolWeight> (520)
356.4387

>  <Cat> (520)
S2590

>  <Name> (520)
Pioglitazone (AD-4833)

>  <Synonyms> (520)
U 72107

>  <Target> (520)
PPAR

>  <Form> (520)
Free Base

>  <CAS> (520)
111025-46-8

>  <URL> (520)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8535    2.5227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  1  0  0  0
 12 22  1  1  0  0  0
  7 23  1  1  0  0  0
 15 24  1  1  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 15 32  1  6  0  0  0
  7 33  1  6  0  0  0
  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (521)
975

>  <Formula> (521)
C22H25ClN2O8

>  <MolWeight> (521)
480.8955

>  <Cat> (521)
S2574

>  <Name> (521)
Tetracycline HCl

>  <Synonyms> (521)
NCI-c55561

>  <Target> (521)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (521)
Hydrochloride

>  <CAS> (521)
64-75-5

>  <URL> (521)
http://selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.3173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
M  END
>  <Mol_ID> (522)
976

>  <Formula> (522)
C12H15Cl2NO5S

>  <MolWeight> (522)
356.2222

>  <Cat> (522)
S2583

>  <Name> (522)
Thiamphenicol

>  <Synonyms> (522)
Thiophenicol,Dextrosulphenidol

>  <Target> (522)
Antibiotics

>  <Form> (522)
free base

>  <CAS> (522)
15318-45-3

>  <URL> (522)
http://selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (523)
977

>  <Formula> (523)
C14H12ClNO2

>  <MolWeight> (523)
261.70358

>  <Cat> (523)
S1959

>  <Name> (523)
Tolfenamic Acid

>  <Synonyms> (523)
Clotam

>  <Target> (523)
COX

>  <Form> (523)
free base

>  <CAS> (523)
13710-19-5

>  <URL> (523)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Zidovudine.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (524)
979

>  <Formula> (524)
C10H13N5O4

>  <MolWeight> (524)
267.24132

>  <Cat> (524)
S2579

>  <Name> (524)
Zidovudine

>  <Synonyms> (524)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (524)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (524)
free base

>  <CAS> (524)
30516-87-1

>  <URL> (524)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Genipin.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (525)
982

>  <Formula> (525)
C11H14O5

>  <MolWeight> (525)
226.22586

>  <Cat> (525)
S2412

>  <Name> (525)
Genipin

>  <Synonyms> (525)
(+)-Genipin

>  <Target> (525)
Apoptosis related

>  <Form> (525)
free base

>  <CAS> (525)
6902-77-8

>  <URL> (525)
http://selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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 10 14  1  0  0  0  0
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 18 10  1  0  0  0  0
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M  END
>  <Mol_ID> (526)
983

>  <Formula> (526)
C17H24O10

>  <MolWeight> (526)
388.36646

>  <Cat> (526)
S2411

>  <Name> (526)
Geniposide

>  <Synonyms> (526)
N/A

>  <Target> (526)
Immunology & Inflammation related

>  <Form> (526)
free base

>  <CAS> (526)
24512-63-8

>  <URL> (526)
http://selleckchem.com/products/geniposide.html

$$$$
Geniposidic acid.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (527)
984

>  <Formula> (527)
C16H22O10

>  <MolWeight> (527)
374.33988

>  <Cat> (527)
S2413

>  <Name> (527)
Geniposidic acid

>  <Synonyms> (527)
N/A

>  <Target> (527)
Immunology & Inflammation related

>  <Form> (527)
free base

>  <CAS> (527)
27741-01-1

>  <URL> (527)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (528)
985

>  <Formula> (528)
C15H21N3O3S

>  <MolWeight> (528)
323.41054

>  <Cat> (528)
S2601

>  <Name> (528)
Gliclazide

>  <Synonyms> (528)
S1702, SE1702

>  <Target> (528)
Potassium Channel

>  <Form> (528)
free base

>  <CAS> (528)
21187-98-4

>  <URL> (528)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (529)
986

>  <Formula> (529)
C19H30O5

>  <MolWeight> (529)
338.4385

>  <Cat> (529)
S2605

>  <Name> (529)
Idebenone

>  <Synonyms> (529)
CV-2619

>  <Target> (529)
ROS

>  <Form> (529)
free base

>  <CAS> (529)
58186-27-9

>  <URL> (529)
http://selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/01142513072D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (530)
987

>  <Formula> (530)
C23H28O11

>  <MolWeight> (530)
480.46182

>  <Cat> (530)
S2410

>  <Name> (530)
Paeoniflorin (NSC 178886)

>  <Synonyms> (530)
NSC 178886,Peoniflorin

>  <Target> (530)
COX,HIF

>  <Form> (530)
free base

>  <CAS> (530)
23180-57-6

>  <URL> (530)
http://selleckchem.com/products/paeoniflorin.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9370    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (531)
992

>  <Formula> (531)
C21H22ClN

>  <MolWeight> (531)
323.85908

>  <Cat> (531)
S2044

>  <Name> (531)
Cyproheptadine HCl

>  <Synonyms> (531)
Periactin

>  <Target> (531)
Histamine Receptor

>  <Form> (531)
Hydrochloride

>  <CAS> (531)
969-33-5

>  <URL> (531)
http://selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cytidine.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9  2  1  1  0  0  0
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 10 11  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (532)
994

>  <Formula> (532)
C9H13N3O5

>  <MolWeight> (532)
243.21662

>  <Cat> (532)
S2053

>  <Name> (532)
Cytidine

>  <Synonyms> (532)
N/A

>  <Target> (532)
Nucleoside Analog/Antimetabolite

>  <Form> (532)
free base

>  <CAS> (532)
65-46-3

>  <URL> (532)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (533)
995

>  <Formula> (533)
C9H11FN2O5

>  <MolWeight> (533)
246.1924432

>  <Cat> (533)
S2045

>  <Name> (533)
Doxifluridine

>  <Synonyms> (533)
5'-DFUR, AMC 0101

>  <Target> (533)
Phosphorylase

>  <Form> (533)
free base

>  <CAS> (533)
3094-09-5

>  <URL> (533)
http://selleckchem.com/products/doxifluridine.html

$$$$
ML133 HCL.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (534)
999

>  <Formula> (534)
C19H20ClNO

>  <MolWeight> (534)
313.8212

>  <Cat> (534)
S2825

>  <Name> (534)
ML133 HCl

>  <Synonyms> (534)
N/A

>  <Target> (534)
Potassium Channel

>  <Form> (534)
Hydrochloride

>  <CAS> (534)
1222781-70-5

>  <URL> (534)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0688    6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (535)
1000

>  <Formula> (535)
C24H27N5O2

>  <MolWeight> (535)
417.50348

>  <Cat> (535)
S1536

>  <Name> (535)
CP-673451

>  <Synonyms> (535)
N/A

>  <Target> (535)
PDGFR

>  <Form> (535)
free base

>  <CAS> (535)
343787-29-1

>  <URL> (535)
http://selleckchem.com/products/CP-673451.html

$$$$
Thalidomide.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (536)
1002

>  <Formula> (536)
C13H10N2O4

>  <MolWeight> (536)
258.2295

>  <Cat> (536)
S1193

>  <Name> (536)
Thalidomide (K17)

>  <Synonyms> (536)
K17

>  <Target> (536)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (536)
free base

>  <CAS> (536)
50-35-1

>  <URL> (536)
http://selleckchem.com/products/Thalidomide.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/01142513072D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (537)
1004

>  <Formula> (537)
C22H35NO8

>  <MolWeight> (537)
441.5152

>  <Cat> (537)
S1206

>  <Name> (537)
Bisoprolol fumarate

>  <Synonyms> (537)
EMD33512

>  <Target> (537)
Adrenergic Receptor

>  <Form> (537)
fumarate

>  <CAS> (537)
104344-23-2

>  <URL> (537)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Entecavir hydrate.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (538)
1006

>  <Formula> (538)
C12H17N5O4

>  <MolWeight> (538)
295.29448

>  <Cat> (538)
S1252

>  <Name> (538)
Entecavir Hydrate

>  <Synonyms> (538)
ETV, Baraclude,BMS200475 Hydrate,SQ34676 Hydrate

>  <Target> (538)
Reverse Transcriptase

>  <Form> (538)
Hydrate

>  <CAS> (538)
209216-23-9

>  <URL> (538)
https://www.selleckchem.com/products/s1252-entecavir.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (539)
1009

>  <Formula> (539)
C14H22N2O

>  <MolWeight> (539)
234.33728

>  <Cat> (539)
S1357

>  <Name> (539)
Lidocaine

>  <Synonyms> (539)
Alphacaine

>  <Target> (539)
Histamine Receptor

>  <Form> (539)
Free Base

>  <CAS> (539)
137-58-6

>  <URL> (539)
http://selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (540)
1010

>  <Formula> (540)
C19H24BrNO5S2

>  <MolWeight> (540)
490.43156

>  <Cat> (540)
S2547

>  <Name> (540)
Tiotropium Bromide hydrate

>  <Synonyms> (540)
BA 679BR

>  <Target> (540)
AChR

>  <Form> (540)
quaternary-N bromide salt&hydr

>  <CAS> (540)
139404-48-1

>  <URL> (540)
http://selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (541)
1011

>  <Formula> (541)
C7H4O3S

>  <MolWeight> (541)
168.16986

>  <Cat> (541)
S2603

>  <Name> (541)
Tioxolone

>  <Synonyms> (541)
Thioxolone

>  <Target> (541)
Carbonic Anhydrase

>  <Form> (541)
free base

>  <CAS> (541)
4991-65-5

>  <URL> (541)
http://selleckchem.com/products/tioxolone.html

$$$$
Sodium salicylate.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (542)
1015

>  <Formula> (542)
C7H6NaO3

>  <MolWeight> (542)
161.11051

>  <Cat> (542)
S3137

>  <Name> (542)
Sodium salicylate

>  <Synonyms> (542)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (542)
NF-¦ÊB

>  <Form> (542)
sodium salt

>  <CAS> (542)
54-21-7

>  <URL> (542)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (543)
1016

>  <Formula> (543)
C11H12N4O2S

>  <MolWeight> (543)
264.30358

>  <Cat> (543)
S3132

>  <Name> (543)
Sulfamerazine

>  <Synonyms> (543)
RP 2632,sulphamerazine

>  <Target> (543)
Bacterial

>  <Form> (543)
free base

>  <CAS> (543)
127-79-7

>  <URL> (543)
http://selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (544)
1017

>  <Formula> (544)
C12H14N4O2S

>  <MolWeight> (544)
278.33016

>  <Cat> (544)
S3133

>  <Name> (544)
Sulfamethazine

>  <Synonyms> (544)
Sulfadimidine,Sulfadimerazine

>  <Target> (544)
Bacterial

>  <Form> (544)
free base

>  <CAS> (544)
57-68-1

>  <URL> (544)
http://selleckchem.com/products/sulfamethazine.html

$$$$
TPCA-1.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (545)
1018

>  <Formula> (545)
C12H10FN3O2S

>  <MolWeight> (545)
279.2901032

>  <Cat> (545)
S2824

>  <Name> (545)
TPCA-1

>  <Synonyms> (545)
GW683965

>  <Target> (545)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (545)
free base

>  <CAS> (545)
507475-17-4

>  <URL> (545)
http://selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (546)
1019

>  <Formula> (546)
C14H18N4O3

>  <MolWeight> (546)
290.31772

>  <Cat> (546)
S3129

>  <Name> (546)
Trimethoprim

>  <Synonyms> (546)
BW 56-72, NIH 204, NSC-106568

>  <Target> (546)
Antibiotics,Bacterial,DHFR

>  <Form> (546)
free base

>  <CAS> (546)
738-70-5

>  <URL> (546)
http://selleckchem.com/products/trimethoprim.html

$$$$
Gliquidone.cdx
csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (547)
1023

>  <Formula> (547)
C27H33N3O6S

>  <MolWeight> (547)
527.63242

>  <Cat> (547)
S3151

>  <Name> (547)
Gliquidone

>  <Synonyms> (547)
Glurenorm,AR-DF 26

>  <Target> (547)
Potassium Channel

>  <Form> (547)
free base

>  <CAS> (547)
33342-05-1

>  <URL> (547)
http://selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/01142513072D

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 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
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 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (548)
1024

>  <Formula> (548)
C23H28ClN

>  <MolWeight> (548)
353.92812

>  <Cat> (548)
S3154

>  <Name> (548)
Butenafine HCl

>  <Synonyms> (548)
KP-363

>  <Target> (548)
Fungal

>  <Form> (548)
HCl

>  <CAS> (548)
101827-46-7

>  <URL> (548)
http://selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/01142513072D

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    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (549)
1026

>  <Formula> (549)
C50H83NO23

>  <MolWeight> (549)
1066.18692

>  <Cat> (549)
S3162

>  <Name> (549)
Tylosin tartrate

>  <Synonyms> (549)
N/A

>  <Target> (549)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (549)
Tartrate

>  <CAS> (549)
74610-55-2

>  <URL> (549)
http://selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1027

>  <Formula> (550)
C22H29NO4S

>  <MolWeight> (550)
403.53496

>  <Cat> (550)
S3163

>  <Name> (550)
Benztropine mesylate

>  <Synonyms> (550)
Cogentin mesylate, Benztropine methanesulfonate

>  <Target> (550)
Dopamine Receptor

>  <Form> (550)
Mesylate

>  <CAS> (550)
132-17-2

>  <URL> (550)
http://selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/01142513072D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (551)
1028

>  <Formula> (551)
C8H14Cl2N2

>  <MolWeight> (551)
209.11616

>  <Cat> (551)
S3176

>  <Name> (551)
Betahistine 2HCl

>  <Synonyms> (551)
PT-9

>  <Target> (551)
Histamine Receptor

>  <Form> (551)
2HCl

>  <CAS> (551)
5579-84-0

>  <URL> (551)
http://selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (552)
1030

>  <Formula> (552)
C17H16N2Na2O6S

>  <MolWeight> (552)
422.36328

>  <Cat> (552)
S3179

>  <Name> (552)
Carbenicillin disodium

>  <Synonyms> (552)
BRL-2064,¦Á-carboxybenzylpenicillin

>  <Target> (552)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (552)
Disodium

>  <CAS> (552)
4800-94-6

>  <URL> (552)
http://selleckchem.com/products/carbenicillin-disodium.html

$$$$
Flumequine.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (553)
1032

>  <Formula> (553)
C14H12FNO3

>  <MolWeight> (553)
261.2483832

>  <Cat> (553)
S3181

>  <Name> (553)
Flumequine

>  <Synonyms> (553)
R-802

>  <Target> (553)
Topoisomerase

>  <Form> (553)
free base

>  <CAS> (553)
42835-25-6

>  <URL> (553)
http://selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (554)
1033

>  <Formula> (554)
C15H16N2Na2O6S2

>  <MolWeight> (554)
430.40688

>  <Cat> (554)
S3193

>  <Name> (554)
Ticarcillin sodium

>  <Synonyms> (554)
AB 2288, BRL 2288

>  <Target> (554)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (554)
Sodium

>  <CAS> (554)
29457-07-6

>  <URL> (554)
http://selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (555)
1034

>  <Formula> (555)
C20H23N5NaO6S

>  <MolWeight> (555)
484.48129

>  <Cat> (555)
S3195

>  <Name> (555)
Azlocillin sodium salt

>  <Synonyms> (555)
N/A

>  <Target> (555)
Bacterial

>  <Form> (555)
Sodium Salt

>  <CAS> (555)
37091-65-9

>  <URL> (555)
http://selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Triflusal.cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (556)
1039

>  <Formula> (556)
C10H7F3O4

>  <MolWeight> (556)
248.1553896

>  <Cat> (556)
S3200

>  <Name> (556)
Triflusal

>  <Synonyms> (556)
UR1501

>  <Target> (556)
COX

>  <Form> (556)
free base

>  <CAS> (556)
322-79-2

>  <URL> (556)
http://selleckchem.com/products/triflusal.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    8.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0777    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0777    0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7066    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1305    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    6.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (557)
1041

>  <Formula> (557)
C22H19ClN6O2S

>  <MolWeight> (557)
466.94326

>  <Cat> (557)
S2755

>  <Name> (557)
Varlitinib

>  <Synonyms> (557)
ARRY334543

>  <Target> (557)
EGFR

>  <Form> (557)
free base

>  <CAS> (557)
845272-21-1

>  <URL> (557)
http://selleckchem.com/products/arry334543.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/01142513072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (558)
1044

>  <Formula> (558)
C32H40ClNO4

>  <MolWeight> (558)
538.1173

>  <Cat> (558)
S3208

>  <Name> (558)
Fexofenadine HCl

>  <Synonyms> (558)
MDL 16455A

>  <Target> (558)
Histamine Receptor

>  <Form> (558)
HCl

>  <CAS> (558)
153439-40-8

>  <URL> (558)
http://selleckchem.com/products/fexofenadine-hcl.html

$$$$
Tideglusib.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (559)
1046

>  <Formula> (559)
C19H14N2O2S

>  <MolWeight> (559)
334.39166

>  <Cat> (559)
S2823

>  <Name> (559)
Tideglusib (NP031112)

>  <Synonyms> (559)
NP-12

>  <Target> (559)
COVID-19,GSK-3

>  <Form> (559)
free base

>  <CAS> (559)
865854-05-3

>  <URL> (559)
http://selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (560)
1048

>  <Formula> (560)
C6H8O6

>  <MolWeight> (560)
176.12412

>  <Cat> (560)
S3114

>  <Name> (560)
Vitamin C

>  <Synonyms> (560)
L-Ascorbic acid

>  <Target> (560)
Vitamin

>  <Form> (560)
free base

>  <CAS> (560)
50-81-7

>  <URL> (560)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Sulfathiazole.cdx
csChFnd80/01142513072D

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    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (561)
1049

>  <Formula> (561)
C9H9N3O2S2

>  <MolWeight> (561)
255.31666

>  <Cat> (561)
S3116

>  <Name> (561)
Sulfathiazole

>  <Synonyms> (561)
N/A

>  <Target> (561)
Anti-infection

>  <Form> (561)
free base

>  <CAS> (561)
72-14-0

>  <URL> (561)
http://selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (562)
1050

>  <Formula> (562)
C40H57N5O7

>  <MolWeight> (562)
719.90988

>  <Cat> (562)
S2853

>  <Name> (562)
Carfilzomib (PR-171)

>  <Synonyms> (562)
N/A

>  <Target> (562)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (562)
free base

>  <CAS> (562)
868540-17-4

>  <URL> (562)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (563)
1051

>  <Formula> (563)
C17H14O4S

>  <MolWeight> (563)
314.35566

>  <Cat> (563)
S3043

>  <Name> (563)
Rofecoxib

>  <Synonyms> (563)
MK-0966

>  <Target> (563)
COX

>  <Form> (563)
free base

>  <CAS> (563)
162011-90-7

>  <URL> (563)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Semaxanib.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (564)
1055

>  <Formula> (564)
C15H14N2O

>  <MolWeight> (564)
238.28446

>  <Cat> (564)
S2845

>  <Name> (564)
Semaxanib (SU5416)

>  <Synonyms> (564)
semaxinib

>  <Target> (564)
VEGFR

>  <Form> (564)
free base

>  <CAS> (564)
204005-46-9

>  <URL> (564)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (565)
1056

>  <Formula> (565)
C18H22N4O4

>  <MolWeight> (565)
358.39168

>  <Cat> (565)
S2842

>  <Name> (565)
SAR131675

>  <Synonyms> (565)
N/A

>  <Target> (565)
VEGFR

>  <Form> (565)
free base

>  <CAS> (565)
1433953-83-3

>  <URL> (565)
http://selleckchem.com/products/sar131675.html

$$$$
StemRegenin 1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (566)
1060

>  <Formula> (566)
C24H23N5OS

>  <MolWeight> (566)
429.53732

>  <Cat> (566)
S2858

>  <Name> (566)
StemRegenin 1 (SR1)

>  <Synonyms> (566)
N/A

>  <Target> (566)
AhR

>  <Form> (566)
free base

>  <CAS> (566)
1227633-49-9

>  <URL> (566)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (567)
1062

>  <Formula> (567)
C9H12ClN3O4

>  <MolWeight> (567)
261.66228

>  <Cat> (567)
S1973

>  <Name> (567)
Cyclocytidine HCl

>  <Synonyms> (567)
NSC 145668 HCl

>  <Target> (567)
DNA/RNA Synthesis

>  <Form> (567)
Hydrochloride

>  <CAS> (567)
10212-25-6

>  <URL> (567)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (568)
1063

>  <Formula> (568)
C15H8ClF6NO2

>  <MolWeight> (568)
383.6729392

>  <Cat> (568)
S2864

>  <Name> (568)
IMD 0354

>  <Synonyms> (568)
IKK2 Inhibitor V

>  <Target> (568)
I¦ÊB/IKK

>  <Form> (568)
free base

>  <CAS> (568)
978-62-1

>  <URL> (568)
http://selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (569)
1064

>  <Formula> (569)
C14H13N3O2S

>  <MolWeight> (569)
287.33692

>  <Cat> (569)
S2863

>  <Name> (569)
Nodinitib-1

>  <Synonyms> (569)
ML130

>  <Target> (569)
NOD

>  <Form> (569)
free base

>  <CAS> (569)
799264-47-4

>  <URL> (569)
http://selleckchem.com/products/ml130.html

$$$$
E7050.cdx
csChFnd80/01142513072D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (570)
1066

>  <Formula> (570)
C33H37F2N7O4

>  <MolWeight> (570)
633.6881864

>  <Cat> (570)
S2859

>  <Name> (570)
Golvatinib (E7050)

>  <Synonyms> (570)
N/A

>  <Target> (570)
c-Met,VEGFR

>  <Form> (570)
free base

>  <CAS> (570)
928037-13-2

>  <URL> (570)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (571)
1067

>  <Formula> (571)
C27H31N5O7S

>  <MolWeight> (571)
569.62934

>  <Cat> (571)
S3051

>  <Name> (571)
Bosentan Hydrate

>  <Synonyms> (571)
Ro 47-0203

>  <Target> (571)
Endothelin Receptor

>  <Form> (571)
Hydrate

>  <CAS> (571)
157212-55-0

>  <URL> (571)
http://selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (572)
1068

>  <Formula> (572)
C16H14BrN3O3

>  <MolWeight> (572)
376.20466

>  <Cat> (572)
S2867

>  <Name> (572)
WHI-P154

>  <Synonyms> (572)
N/A

>  <Target> (572)
EGFR,JAK

>  <Form> (572)
free base

>  <CAS> (572)
211555-04-3

>  <URL> (572)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
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 14 10  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (573)
1072

>  <Formula> (573)
C22H34O7

>  <MolWeight> (573)
410.50116

>  <Cat> (573)
S2449

>  <Name> (573)
Colforsin

>  <Synonyms> (573)
Forskolin, HL 362, Coleonol

>  <Target> (573)
Autophagy,cAMP,FXR

>  <Form> (573)
free base

>  <CAS> (573)
66575-29-9

>  <URL> (573)
http://selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/01142513072D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (574)
1073

>  <Formula> (574)
C22H32Cl4N10

>  <MolWeight> (574)
578.36848

>  <Cat> (574)
S3067

>  <Name> (574)
Chlorhexidine?2HCl

>  <Synonyms> (574)
NSC-185

>  <Target> (574)
Anti-infection

>  <Form> (574)
HCl

>  <CAS> (574)
3697-42-5

>  <URL> (574)
http://selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (575)
1074

>  <Formula> (575)
C18H22Cl2N2O2

>  <MolWeight> (575)
369.28548

>  <Cat> (575)
S3063

>  <Name> (575)
Diclofenac Diethylamine

>  <Synonyms> (575)
N/A

>  <Target> (575)
COX

>  <Form> (575)
Diethylamine

>  <CAS> (575)
78213-16-8

>  <URL> (575)
http://selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (576)
1075

>  <Formula> (576)
C14H10Cl2KNO2

>  <MolWeight> (576)
334.239

>  <Cat> (576)
S3062

>  <Name> (576)
Diclofenac Potassium

>  <Synonyms> (576)
CGP-45840B

>  <Target> (576)
Immunology & Inflammation related

>  <Form> (576)
Potassium

>  <CAS> (576)
15307-81-0

>  <URL> (576)
http://selleckchem.com/products/diclofenac-potassium.html

$$$$
Inosine.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (577)
1077

>  <Formula> (577)
C10H12N4O5

>  <MolWeight> (577)
268.22608

>  <Cat> (577)
S2442

>  <Name> (577)
Inosine

>  <Synonyms> (577)
NSC 20262, INO 495

>  <Target> (577)
Others

>  <Form> (577)
free base

>  <CAS> (577)
58-63-9

>  <URL> (577)
http://selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (578)
1078

>  <Formula> (578)
C28H37ClO7

>  <MolWeight> (578)
521.04218

>  <Cat> (578)
S3078

>  <Name> (578)
Beclomethasone dipropionate

>  <Synonyms> (578)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (578)
Glucocorticoid Receptor

>  <Form> (578)
free base

>  <CAS> (578)
5534-09-8

>  <URL> (578)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (579)
1083

>  <Formula> (579)
C9H10O3

>  <MolWeight> (579)
166.1739

>  <Cat> (579)
S2425

>  <Name> (579)
Apocynin (NSC 2146)

>  <Synonyms> (579)
Acetovanillone, NSC 209524

>  <Target> (579)
NADPH-oxidase

>  <Form> (579)
free base

>  <CAS> (579)
498-02-2

>  <URL> (579)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (580)
1084

>  <Formula> (580)
C23H28O6

>  <MolWeight> (580)
400.46482

>  <Cat> (580)
S3600

>  <Name> (580)
Schisandrin B (Sch B)

>  <Synonyms> (580)
N/A

>  <Target> (580)
ATM/ATR,P-gp

>  <Form> (580)
free base

>  <CAS> (580)
61281-37-6

>  <URL> (580)
http://selleckchem.com/products/schisandrin-b.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (581)
1086

>  <Formula> (581)
C22H19ClO3

>  <MolWeight> (581)
366.83746

>  <Cat> (581)
S3079

>  <Name> (581)
Atovaquone

>  <Synonyms> (581)
Atavaquone

>  <Target> (581)
COVID-19,Fungal,Parasite

>  <Form> (581)
free base

>  <CAS> (581)
95233-18-4

>  <URL> (581)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
Camostat mesilate.cdx
csChFnd80/01142513072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (582)
1090

>  <Formula> (582)
C21H26N4O8S

>  <MolWeight> (582)
494.51814

>  <Cat> (582)
S2874

>  <Name> (582)
Camostat Mesilate

>  <Synonyms> (582)
FOY-305, FOY-S980

>  <Target> (582)
COVID-19,Sodium Channel

>  <Form> (582)
Mesilate

>  <CAS> (582)
59721-29-8

>  <URL> (582)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (583)
1091

>  <Formula> (583)
C30H30ClN3O4

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>  <Cat> (583)
S3052

>  <Name> (583)
Rupatadine Fumarate

>  <Synonyms> (583)
N/A

>  <Target> (583)
Histamine Receptor

>  <Form> (583)
Fumarate

>  <CAS> (583)
182349-12-8

>  <URL> (583)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (584)
1094

>  <Formula> (584)
C10H13N5O5

>  <MolWeight> (584)
283.24072

>  <Cat> (584)
S2439

>  <Name> (584)
Guanosine

>  <Synonyms> (584)
N/A

>  <Target> (584)
Nucleoside Analog/Antimetabolite

>  <Form> (584)
free base

>  <CAS> (584)
118-00-3

>  <URL> (584)
http://selleckchem.com/products/guanosine.html

$$$$
A 205804.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (585)
1096

>  <Formula> (585)
C15H12N2OS2

>  <MolWeight> (585)
300.39858

>  <Cat> (585)
S2885

>  <Name> (585)
A-205804

>  <Synonyms> (585)
N/A

>  <Target> (585)
Integrin

>  <Form> (585)
free base

>  <CAS> (585)
251992-66-2

>  <URL> (585)
http://selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (586)
1097

>  <Formula> (586)
C28H29N5OS

>  <MolWeight> (586)
483.62776

>  <Cat> (586)
S2882

>  <Name> (586)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (586)
N/A

>  <Target> (586)
I¦ÊB/IKK,LRRK2

>  <Form> (586)
free base

>  <CAS> (586)
873225-46-8

>  <URL> (586)
http://selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/01142513072D

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   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (587)
1098

>  <Formula> (587)
C28H32N2O7

>  <MolWeight> (587)
508.56288

>  <Cat> (587)
S3083

>  <Name> (587)
Indacaterol Maleate

>  <Synonyms> (587)
QAB149

>  <Target> (587)
Adrenergic Receptor

>  <Form> (587)
Maleate

>  <CAS> (587)
753498-25-8

>  <URL> (587)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1099

>  <Formula> (588)
C30H48O3

>  <MolWeight> (588)
456.70032

>  <Cat> (588)
S3603

>  <Name> (588)
Betulinic acid

>  <Synonyms> (588)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (588)
NF-¦ÊB,Topoisomerase

>  <Form> (588)
free base

>  <CAS> (588)
472-15-1

>  <URL> (588)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/01142513072D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (589)
1100

>  <Formula> (589)
C20H24O6

>  <MolWeight> (589)
360.40096

>  <Cat> (589)
S3604

>  <Name> (589)
Triptolide (PG490)

>  <Synonyms> (589)
NSC 163062

>  <Target> (589)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (589)
free base

>  <CAS> (589)
38748-32-2

>  <URL> (589)
http://selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (590)
1102

>  <Formula> (590)
C12H11NO

>  <MolWeight> (590)
185.22184

>  <Cat> (590)
S2907

>  <Name> (590)
Pirfenidone (S-7701)

>  <Synonyms> (590)
AMR-69

>  <Target> (590)
CCR,TGF-beta/Smad

>  <Form> (590)
free base

>  <CAS> (590)
53179-13-8

>  <URL> (590)
http://selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (591)
1103

>  <Formula> (591)
C9H18NO2 *

>  <MolWeight> (591)
172.24472

>  <Cat> (591)
S2910

>  <Name> (591)
Tempol

>  <Synonyms> (591)
4-Hydroxy-TEMPO

>  <Target> (591)
Immunology & Inflammation related

>  <Form> (591)
free base

>  <CAS> (591)
2226-96-2

>  <URL> (591)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
GW 441756.cdx
csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    7.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (592)
1105

>  <Formula> (592)
C17H13N3O

>  <MolWeight> (592)
275.30462

>  <Cat> (592)
S2891

>  <Name> (592)
GW441756

>  <Synonyms> (592)
N/A

>  <Target> (592)
Apoptosis related,Caspase,Trk receptor

>  <Form> (592)
free base

>  <CAS> (592)
504433-23-2

>  <URL> (592)
http://selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (593)
1106

>  <Formula> (593)
C19H23F2N5O2

>  <MolWeight> (593)
391.4150264

>  <Cat> (593)
S2843

>  <Name> (593)
BI-D1870

>  <Synonyms> (593)
N/A

>  <Target> (593)
Autophagy,ROS,S6 Kinase

>  <Form> (593)
free base

>  <CAS> (593)
501437-28-1

>  <URL> (593)
http://selleckchem.com/products/bi-d1870.html

$$$$
ZM323881 HCl.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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  2 26  1  0  0  0  0
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  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (594)
1110

>  <Formula> (594)
C22H19ClFN3O2

>  <MolWeight> (594)
411.8565632

>  <Cat> (594)
S2896

>  <Name> (594)
ZM 323881 HCl

>  <Synonyms> (594)
N/A

>  <Target> (594)
VEGFR

>  <Form> (594)
Hydrochloride

>  <CAS> (594)
193000-39-4

>  <URL> (594)
http://selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (595)
1111

>  <Formula> (595)
C16H13ClFN3O2

>  <MolWeight> (595)
333.7447232

>  <Cat> (595)
S2897

>  <Name> (595)
ZM 306416

>  <Synonyms> (595)
CB 676475

>  <Target> (595)
VEGFR

>  <Form> (595)
free base

>  <CAS> (595)
690206-97-4

>  <URL> (595)
http://selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (596)
1112

>  <Formula> (596)
C16H13FN2O2S

>  <MolWeight> (596)
316.3500232

>  <Cat> (596)
S2901

>  <Name> (596)
CCG 50014

>  <Synonyms> (596)
N/A

>  <Target> (596)
RGS

>  <Form> (596)
free base

>  <CAS> (596)
883050-24-6

>  <URL> (596)
http://selleckchem.com/products/ccg-50014.html

$$$$
Lumiracoxib.cdx
csChFnd80/01142513072D

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free base

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459168-41-3

>  <URL> (598)
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free base

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349085-38-7

>  <URL> (599)
http://selleckchem.com/products/hc-030031.html

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>  <Target> (602)
eIF,PERK

>  <Form> (602)
free base

>  <CAS> (602)
405060-95-9

>  <URL> (602)
http://selleckchem.com/products/salubrinal.html

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icotinib.cdx
csChFnd80/01142513072D

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>  <Formula> (603)
C22H21N3O4

>  <MolWeight> (603)
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>  <Cat> (603)
S2922

>  <Name> (603)
Icotinib (BPI-2009H)

>  <Synonyms> (603)
BPI-2009H

>  <Target> (603)
EGFR

>  <Form> (603)
free base

>  <CAS> (603)
610798-31-7

>  <URL> (603)
http://selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/01142513072D

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>  <Formula> (604)
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>  <MolWeight> (604)
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>  <Cat> (604)
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>  <Name> (604)
TAK-715

>  <Synonyms> (604)
N/A

>  <Target> (604)
p38 MAPK

>  <Form> (604)
free base

>  <CAS> (604)
303162-79-0

>  <URL> (604)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (605)
1143

>  <Formula> (605)
C10H10N2O2S

>  <MolWeight> (605)
222.2636

>  <Cat> (605)
S2926

>  <Name> (605)
TDZD-8

>  <Synonyms> (605)
NP 01139

>  <Target> (605)
COVID-19,GSK-3

>  <Form> (605)
free base

>  <CAS> (605)
327036-89-5

>  <URL> (605)
http://selleckchem.com/products/tdzd-8.html

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Melatonin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (606)
1144

>  <Formula> (606)
C13H16N2O2

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>  <Cat> (606)
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>  <Name> (606)
Melatonin (NSC 113928)

>  <Synonyms> (606)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (606)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (606)
free base

>  <CAS> (606)
73-31-4

>  <URL> (606)
http://selleckchem.com/products/Melatonin.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/01142513072D

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1150

>  <Formula> (607)
C14H12O3S

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>  <Cat> (607)
S1761

>  <Name> (607)
Suprofen

>  <Synonyms> (607)
TN-762

>  <Target> (607)
COX

>  <Form> (607)
free base

>  <CAS> (607)
40828-46-4

>  <URL> (607)
http://selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/01142513072D

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    3.4240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (608)
1151

>  <Formula> (608)
C27H23N5O4

>  <MolWeight> (608)
481.50262

>  <Cat> (608)
S1829

>  <Name> (608)
Pranlukast

>  <Synonyms> (608)
ONO-1078,ono-rs-411

>  <Target> (608)
Immunology & Inflammation related

>  <Form> (608)
free base

>  <CAS> (608)
103177-37-3

>  <URL> (608)
http://selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (609)
1152

>  <Formula> (609)
C15H13N3O3S

>  <MolWeight> (609)
315.34702

>  <Cat> (609)
S1830

>  <Name> (609)
Oxfendazole

>  <Synonyms> (609)
RS-8858,Fenbendazole sulfoxide

>  <Target> (609)
Parasite

>  <Form> (609)
free base

>  <CAS> (609)
53716-50-0

>  <URL> (609)
http://selleckchem.com/products/oxfendazole.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/01142513072D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955   14.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   12.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   13.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   14.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742    9.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743    7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   14.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   12.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 12 23  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
 16 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
 33 35  1  6  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (610)
1154

>  <Formula> (610)
C43H75NO16

>  <MolWeight> (610)
862.0527

>  <Cat> (610)
S4060

>  <Name> (610)
Erythromycin Ethylsuccinate

>  <Synonyms> (610)
N/A

>  <Target> (610)
Antibiotics,Bacterial

>  <Form> (610)
free base

>  <CAS> (610)
1264-62-6

>  <URL> (610)
http://selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/01142513072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (611)
1156

>  <Formula> (611)
C20H34O5

>  <MolWeight> (611)
354.48096

>  <Cat> (611)
S1508

>  <Name> (611)
Alprostadil

>  <Synonyms> (611)
Prostaglandin-E1, PGE1, Edex, Muse, Liprostin

>  <Target> (611)
PGES

>  <Form> (611)
free base

>  <CAS> (611)
745-65-3

>  <URL> (611)
http://selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (612)
1158

>  <Formula> (612)
C19H29ClN2O4

>  <MolWeight> (612)
384.89756

>  <Cat> (612)
S1880

>  <Name> (612)
Roxatidine Acetate HCl

>  <Synonyms> (612)
HOE 760

>  <Target> (612)
Histamine Receptor

>  <Form> (612)
Hydrochloride

>  <CAS> (612)
93793-83-0

>  <URL> (612)
http://selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
Protionamide.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (613)
1159

>  <Formula> (613)
C9H12N2S

>  <MolWeight> (613)
180.26998

>  <Cat> (613)
S1881

>  <Name> (613)
Protionamide

>  <Synonyms> (613)
Prothionamide, 1321-TH

>  <Target> (613)
Bacterial

>  <Form> (613)
free base

>  <CAS> (613)
14222-60-7

>  <URL> (613)
http://selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1160

>  <Formula> (614)
C9H10N4O2S2

>  <MolWeight> (614)
270.3313

>  <Cat> (614)
S1957

>  <Name> (614)
Sulfamethizole

>  <Synonyms> (614)
N/A

>  <Target> (614)
Bacterial

>  <Form> (614)
free base

>  <CAS> (614)
144-82-1

>  <URL> (614)
http://selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
Sulbactam.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (615)
1162

>  <Formula> (615)
C8H11NO5S

>  <MolWeight> (615)
233.24164

>  <Cat> (615)
S1958

>  <Name> (615)
Sulbactam

>  <Synonyms> (615)
CP45899

>  <Target> (615)
Anti-infection

>  <Form> (615)
free base

>  <CAS> (615)
68373-14-8

>  <URL> (615)
http://selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1163

>  <Formula> (616)
C15H13NO3

>  <MolWeight> (616)
255.26862

>  <Cat> (616)
S1960

>  <Name> (616)
Pranoprofen

>  <Synonyms> (616)
Pyranoprofen,Pranopulin

>  <Target> (616)
COX,PGES

>  <Form> (616)
free base

>  <CAS> (616)
52549-17-4

>  <URL> (616)
http://selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/01142513072D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (617)
1164

>  <Formula> (617)
C12H21N

>  <MolWeight> (617)
179.30184

>  <Cat> (617)
S1964

>  <Name> (617)
Rimantadine

>  <Synonyms> (617)
N/A

>  <Target> (617)
Influenza Virus

>  <Form> (617)
free base

>  <CAS> (617)
13392-28-4

>  <URL> (617)
http://selleckchem.com/products/rimantadine-flumadine.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1168

>  <Formula> (618)
C24H21Cl2N3O4S

>  <MolWeight> (618)
518.41224

>  <Cat> (618)
S2031

>  <Name> (618)
Fenticonazole Nitrate

>  <Synonyms> (618)
Lomexin,REC 15-1476,Falvin

>  <Target> (618)
Fungal

>  <Form> (618)
Nitrate

>  <CAS> (618)
73151-29-8

>  <URL> (618)
http://selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Rebamipide.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1169

>  <Formula> (619)
C19H15ClN2O4

>  <MolWeight> (619)
370.7864

>  <Cat> (619)
S2032

>  <Name> (619)
Rebamipide

>  <Synonyms> (619)
OPC-12759,Proamipide

>  <Target> (619)
CCK receptor

>  <Form> (619)
free base

>  <CAS> (619)
90098-04-7

>  <URL> (619)
http://selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (620)
1170

>  <Formula> (620)
C14H21Br2ClN2

>  <MolWeight> (620)
412.59094

>  <Cat> (620)
S2060

>  <Name> (620)
Bromhexine HCl

>  <Synonyms> (620)
N/A

>  <Target> (620)
Others

>  <Form> (620)
HCl

>  <CAS> (620)
611-75-6

>  <URL> (620)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (621)
1172

>  <Formula> (621)
C5H9NO3S

>  <MolWeight> (621)
163.19486

>  <Cat> (621)
S2062

>  <Name> (621)
Tiopronin

>  <Synonyms> (621)
N/A

>  <Target> (621)
ROS

>  <Form> (621)
free base

>  <CAS> (621)
1953-02-2

>  <URL> (621)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1173

>  <Formula> (622)
C20H24FN3O4

>  <MolWeight> (622)
389.4206632

>  <Cat> (622)
S2064

>  <Name> (622)
Balofloxacin

>  <Synonyms> (622)
Q-35,Q-roxin

>  <Target> (622)
Topoisomerase

>  <Form> (622)
free base

>  <CAS> (622)
127294-70-6

>  <URL> (622)
http://selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (623)
1174

>  <Formula> (623)
C22H29N3O4S

>  <MolWeight> (623)
431.54836

>  <Cat> (623)
S2065

>  <Name> (623)
Lafutidine

>  <Synonyms> (623)
FRG-8813

>  <Target> (623)
Histamine Receptor

>  <Form> (623)
free base

>  <CAS> (623)
118288-08-7

>  <URL> (623)
http://selleckchem.com/products/lafutidine.html

$$$$
Mecarbinate.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (624)
1177

>  <Formula> (624)
C13H15NO3

>  <MolWeight> (624)
233.2631

>  <Cat> (624)
S2074

>  <Name> (624)
Mecarbinate

>  <Synonyms> (624)
Dimecarbin

>  <Target> (624)
HCV Protease

>  <Form> (624)
free base

>  <CAS> (624)
15574-49-9

>  <URL> (624)
http://selleckchem.com/products/mecarbinate.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (625)
1178

>  <Formula> (625)
C18H20ClN3O3S

>  <MolWeight> (625)
393.8877

>  <Cat> (625)
S2075

>  <Name> (625)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (625)
BRL-49653 HCl

>  <Target> (625)
PPAR

>  <Form> (625)
HCl

>  <CAS> (625)
302543-62-0

>  <URL> (625)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/01142513072D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  2  0  0  0  0
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 31 37  2  0  0  0  0
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 38 39  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
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 56 62  1  0  0  0  0
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 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
 58 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 72 78  2  0  0  0  0
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 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (626)
1179

>  <Formula> (626)
C66H68CaF2N4O10

>  <MolWeight> (626)
1155.3417264

>  <Cat> (626)
S2077

>  <Name> (626)
Atorvastatin Calcium

>  <Synonyms> (626)
N/A

>  <Target> (626)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (626)
Calcium

>  <CAS> (626)
134523-03-8

>  <URL> (626)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (627)
1180

>  <Formula> (627)
C8H15N7O2S3

>  <MolWeight> (627)
337.4454

>  <Cat> (627)
S2078

>  <Name> (627)
Famotidine

>  <Synonyms> (627)
MK208

>  <Target> (627)
Histamine Receptor

>  <Form> (627)
free base

>  <CAS> (627)
76824-35-6

>  <URL> (627)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (628)
1183

>  <Formula> (628)
C20H26ClNO2

>  <MolWeight> (628)
347.87894

>  <Cat> (628)
S2082

>  <Name> (628)
Adiphenine HCl

>  <Synonyms> (628)
NSC 129224

>  <Target> (628)
AChR

>  <Form> (628)
HCl

>  <CAS> (628)
50-42-0

>  <URL> (628)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/01142513072D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1189

>  <Formula> (629)
C17H27N3O7S

>  <MolWeight> (629)
417.47718

>  <Cat> (629)
S2101

>  <Name> (629)
Gabexate Mesylate

>  <Synonyms> (629)
FOY

>  <Target> (629)
Serine Protease

>  <Form> (629)
Mesylate

>  <CAS> (629)
56974-61-9

>  <URL> (629)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/01142513072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (630)
1191

>  <Formula> (630)
C21H28F3N3O7

>  <MolWeight> (630)
491.4581296

>  <Cat> (630)
S2108

>  <Name> (630)
Flunixin Meglumin

>  <Synonyms> (630)
Banamine

>  <Target> (630)
COX

>  <Form> (630)
Meglumin

>  <CAS> (630)
42461-84-7

>  <URL> (630)
http://selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/01142513072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (631)
1192

>  <Formula> (631)
C31H45ClN2O5S

>  <MolWeight> (631)
593.2174

>  <Cat> (631)
S2114

>  <Name> (631)
Dronedarone HCl

>  <Synonyms> (631)
SR33589

>  <Target> (631)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (631)
HCl

>  <CAS> (631)
141625-93-6

>  <URL> (631)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7441    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 15  5  1  0  0  0  0
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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (632)
1196

>  <Formula> (632)
C22H26BrClN2O3S

>  <MolWeight> (632)
513.87544

>  <Cat> (632)
S2120

>  <Name> (632)
Arbidol HCl

>  <Synonyms> (632)
Umifenovir hydrochloride, Arbidol hydrochloride

>  <Target> (632)
Influenza Virus

>  <Form> (632)
Hydrochloride

>  <CAS> (632)
131707-23-8

>  <URL> (632)
http://selleckchem.com/products/Arbidol-hcl.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1198

>  <Formula> (633)
C24H30F2O6

>  <MolWeight> (633)
452.4882064

>  <Cat> (633)
S2470

>  <Name> (633)
Fluocinolone Acetonide

>  <Synonyms> (633)
Flucort-N

>  <Target> (633)
Glucocorticoid Receptor

>  <Form> (633)
free base

>  <CAS> (633)
67-73-2

>  <URL> (633)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Roxithromycin.cdx
csChFnd80/01142513072D

 58 60  0  0  0  0  0  0  0  0999 V2000
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   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
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 27 33  1  0  0  0  0
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 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1201

>  <Formula> (634)
C41H76N2O15

>  <MolWeight> (634)
837.04654

>  <Cat> (634)
S2506

>  <Name> (634)
Roxithromycin

>  <Synonyms> (634)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin,RU-28965

>  <Target> (634)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (634)
free base

>  <CAS> (634)
80214-83-1

>  <URL> (634)
http://selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (635)
1202

>  <Formula> (635)
C13H11N3O4S2

>  <MolWeight> (635)
337.37414

>  <Cat> (635)
S2512

>  <Name> (635)
Tenoxicam

>  <Synonyms> (635)
Ro-12-0068

>  <Target> (635)
Immunology & Inflammation related

>  <Form> (635)
free base

>  <CAS> (635)
59804-37-4

>  <URL> (635)
http://selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (636)
1203

>  <Formula> (636)
C8H10NNaO5S

>  <MolWeight> (636)
255.22347

>  <Cat> (636)
S2551

>  <Name> (636)
Sulbactam sodium

>  <Synonyms> (636)
Unasyn, CP-45899-2

>  <Target> (636)
¦Â-lactamase

>  <Form> (636)
Sodium  salt

>  <CAS> (636)
69388-84-7

>  <URL> (636)
http://selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (637)
1204

>  <Formula> (637)
C16H25ClN2

>  <MolWeight> (637)
280.8361

>  <Cat> (637)
S2576

>  <Name> (637)
Xylometazoline HCl

>  <Synonyms> (637)
N/A

>  <Target> (637)
Adrenergic Receptor

>  <Form> (637)
HCl

>  <CAS> (637)
1218-35-5

>  <URL> (637)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (638)
1207

>  <Formula> (638)
C10H13FN2O5

>  <MolWeight> (638)
260.2190232

>  <Cat> (638)
S3001

>  <Name> (638)
Clevudine

>  <Synonyms> (638)
Levovir,L-FMAU

>  <Target> (638)
DNA/RNA Synthesis

>  <Form> (638)
free base

>  <CAS> (638)
163252-36-6

>  <URL> (638)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8537    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 11  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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M  END
>  <Mol_ID> (639)
1208

>  <Formula> (639)
C17H14O3S

>  <MolWeight> (639)
298.35626

>  <Cat> (639)
S3008

>  <Name> (639)
Zaltoprofen

>  <Synonyms> (639)
CN100,Soleton

>  <Target> (639)
COX

>  <Form> (639)
free base

>  <CAS> (639)
74711-43-6

>  <URL> (639)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1209

>  <Formula> (640)
C21H23N7O2S

>  <MolWeight> (640)
437.51802

>  <Cat> (640)
S3012

>  <Name> (640)
Pazopanib

>  <Synonyms> (640)
GW786034

>  <Target> (640)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (640)
Free Base

>  <CAS> (640)
444731-52-6

>  <URL> (640)
http://selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6744    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0744    5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903    6.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2879    7.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
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 25 19  1  0  0  0  0
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M  END
>  <Mol_ID> (641)
1210

>  <Formula> (641)
C16H19N3O5S

>  <MolWeight> (641)
365.40416

>  <Cat> (641)
S3015

>  <Name> (641)
Amoxicillin

>  <Synonyms> (641)
Amoxycillin

>  <Target> (641)
Antibiotics,Bacterial

>  <Form> (641)
Free Base

>  <CAS> (641)
26787-78-0

>  <URL> (641)
http://selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (642)
1211

>  <Formula> (642)
C9H8O4

>  <MolWeight> (642)
180.15742

>  <Cat> (642)
S3017

>  <Name> (642)
Aspirin (NSC 27223)

>  <Synonyms> (642)
Acetylsalicylic acid, ASA

>  <Target> (642)
Autophagy,COX,Mitophagy

>  <Form> (642)
free base

>  <CAS> (642)
50-78-2

>  <URL> (642)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1212

>  <Formula> (643)
C13H9F3N2O2

>  <MolWeight> (643)
282.2179696

>  <Cat> (643)
S3018

>  <Name> (643)
Niflumic acid

>  <Synonyms> (643)
Nifluril

>  <Target> (643)
COX,GABA Receptor

>  <Form> (643)
free base

>  <CAS> (643)
4394-00-7

>  <URL> (643)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  8 10  2  0  0  0  0
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  9 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (644)
1213

>  <Formula> (644)
C25H35N3O6S

>  <MolWeight> (644)
505.6269

>  <Cat> (644)
S1639

>  <Name> (644)
Amprenavir (VX-478)

>  <Synonyms> (644)
141W94, VX-478, KVX-478

>  <Target> (644)
HIV Protease

>  <Form> (644)
free base

>  <CAS> (644)
161814-49-9

>  <URL> (644)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/01142513072D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1214

>  <Formula> (645)
C29H43N3O8S

>  <MolWeight> (645)
593.73202

>  <Cat> (645)
S1620

>  <Name> (645)
Darunavir Ethanolate

>  <Synonyms> (645)
TMC-114, UIC 94017

>  <Target> (645)
COVID-19,HIV Protease

>  <Form> (645)
Ethanolate

>  <CAS> (645)
635728-49-3

>  <URL> (645)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (646)
1215

>  <Formula> (646)
C16H27ClN2O3

>  <MolWeight> (646)
330.85018

>  <Cat> (646)
S1828

>  <Name> (646)
Proparacaine HCl

>  <Synonyms> (646)
Proxymetacaine Hydrochloride

>  <Target> (646)
Sodium Channel

>  <Form> (646)
Hydrochloride

>  <CAS> (646)
5875-06-9

>  <URL> (646)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (647)
1216

>  <Formula> (647)
C18H14N4O5S

>  <MolWeight> (647)
398.39256

>  <Cat> (647)
S1576

>  <Name> (647)
Sulfasalazine (NSC 667219)

>  <Synonyms> (647)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (647)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (647)
free base

>  <CAS> (647)
599-79-1

>  <URL> (647)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1221

>  <Formula> (648)
C16H19BrN2OS

>  <MolWeight> (648)
367.30386

>  <Cat> (648)
S2929

>  <Name> (648)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (648)
Pifithrin-¦Á hydrobromide

>  <Target> (648)
AhR,Autophagy,p53

>  <Form> (648)
HBr

>  <CAS> (648)
63208-82-2

>  <URL> (648)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (649)
1226

>  <Formula> (649)
C19H22F2N4O3

>  <MolWeight> (649)
392.3997864

>  <Cat> (649)
S1884

>  <Name> (649)
Sparfloxacin

>  <Synonyms> (649)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (649)
Antibiotics,Bacterial

>  <Form> (649)
free base

>  <CAS> (649)
110871-86-8

>  <URL> (649)
http://selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1227

>  <Formula> (650)
C19H17NOS

>  <MolWeight> (650)
307.40938

>  <Cat> (650)
S2058

>  <Name> (650)
Tolnaftate

>  <Synonyms> (650)
N/A

>  <Target> (650)
Fungal

>  <Form> (650)
free base

>  <CAS> (650)
2398-96-1

>  <URL> (650)
http://selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1228

>  <Formula> (651)
C13H13ClN2O2

>  <MolWeight> (651)
264.70752

>  <Cat> (651)
S2067

>  <Name> (651)
Ozagrel HCl

>  <Synonyms> (651)
OKY-046 HCl

>  <Target> (651)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (651)
HCl

>  <CAS> (651)
78712-43-3

>  <URL> (651)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/01142513072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    5.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7220    7.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0177    3.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (652)
1230

>  <Formula> (652)
C26H23N5O

>  <MolWeight> (652)
421.49372

>  <Cat> (652)
S1091

>  <Name> (652)
Linsitinib (OSI-906)

>  <Synonyms> (652)
N/A

>  <Target> (652)
IGF-1R

>  <Form> (652)
free base

>  <CAS> (652)
867160-71-2

>  <URL> (652)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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  7 11  1  0  0  0  0
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (653)
1231

>  <Formula> (653)
C9H14N4O5

>  <MolWeight> (653)
258.23126

>  <Cat> (653)
S1802

>  <Name> (653)
AICAR (Acadesine)

>  <Synonyms> (653)
NSC105823, AICA Riboside

>  <Target> (653)
AMPK,Mitophagy

>  <Form> (653)
free base

>  <CAS> (653)
2627-69-2

>  <URL> (653)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (654)
1232

>  <Formula> (654)
C40H53N7O5S2

>  <MolWeight> (654)
776.02272

>  <Cat> (654)
S2900

>  <Name> (654)
Cobicistat (GS-9350)

>  <Synonyms> (654)
N/A

>  <Target> (654)
P450 (e.g. CYP17)

>  <Form> (654)
free base

>  <CAS> (654)
1004316-88-4

>  <URL> (654)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (655)
1234

>  <Formula> (655)
C32H30FN3O10

>  <MolWeight> (655)
635.5931032

>  <Cat> (655)
S4001

>  <Name> (655)
Cabozantinib malate

>  <Synonyms> (655)
XL184

>  <Target> (655)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (655)
Malate

>  <CAS> (655)
1140909-48-3

>  <URL> (655)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (656)
1235

>  <Formula> (656)
C19H21F3N6

>  <MolWeight> (656)
390.4054496

>  <Cat> (656)
S2163

>  <Name> (656)
PF-4708671

>  <Synonyms> (656)
N/A

>  <Target> (656)
Autophagy,S6 Kinase

>  <Form> (656)
free base

>  <CAS> (656)
1255517-76-0

>  <URL> (656)
http://selleckchem.com/products/pf-4708671.html

$$$$
Ampiroxicam.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    5.9557    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2723    1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    5.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956    5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    9.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    5.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1242

>  <Formula> (657)
C20H21N3O7S

>  <MolWeight> (657)
447.46164

>  <Cat> (657)
S4011

>  <Name> (657)
Ampiroxicam

>  <Synonyms> (657)
CP 65703

>  <Target> (657)
COX

>  <Form> (657)
free base

>  <CAS> (657)
99464-64-9

>  <URL> (657)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Allylthiourea.cdx
csChFnd80/01142513072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (658)
1245

>  <Formula> (658)
C4H8N2S

>  <MolWeight> (658)
116.18472

>  <Cat> (658)
S4017

>  <Name> (658)
Allylthiourea

>  <Synonyms> (658)
N/A

>  <Target> (658)
ROS

>  <Form> (658)
free base

>  <CAS> (658)
109-57-9

>  <URL> (658)
http://selleckchem.com/products/allylthiourea.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1248

>  <Formula> (659)
C13H19NO4S

>  <MolWeight> (659)
285.35926

>  <Cat> (659)
S4022

>  <Name> (659)
Probenecid

>  <Synonyms> (659)
Benemid

>  <Target> (659)
Taste Receptor,TRP Channel

>  <Form> (659)
free base

>  <CAS> (659)
57-66-9

>  <URL> (659)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/01142513072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (660)
1249

>  <Formula> (660)
C13H21ClN2O2

>  <MolWeight> (660)
272.77104

>  <Cat> (660)
S4023

>  <Name> (660)
Procaine HCl

>  <Synonyms> (660)
Novocaine HCl

>  <Target> (660)
AChR,NMDAR,Sodium Channel

>  <Form> (660)
HCl

>  <CAS> (660)
51-05-8

>  <URL> (660)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside B.cdx
csChFnd80/01142513072D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
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>  <Formula> (661)
C42H38O20

>  <MolWeight> (661)
862.73912

>  <Cat> (661)
S4018

>  <Name> (661)
Sennoside B

>  <Synonyms> (661)
N/A

>  <Target> (661)
PDGFR

>  <Form> (661)
Free Base

>  <CAS> (661)
128-57-4

>  <URL> (661)
http://selleckchem.com/products/sennoside-b.html

$$$$
JNK-IN-8.cdx
csChFnd80/01142513072D

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1253

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C29H29N7O2

>  <MolWeight> (662)
507.58626

>  <Cat> (662)
S4901

>  <Name> (662)
JNK-IN-8

>  <Synonyms> (662)
JNK Inhibitor XVI

>  <Target> (662)
JNK

>  <Form> (662)
free base

>  <CAS> (662)
1410880-22-6

>  <URL> (662)
http://selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/01142513072D

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1254

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C5H8N4O3S2

>  <MolWeight> (663)
236.27202

>  <Cat> (663)
S4039

>  <Name> (663)
Methazolamide

>  <Synonyms> (663)
CL 8490

>  <Target> (663)
Carbonic Anhydrase

>  <Form> (663)
free base

>  <CAS> (663)
554-57-4

>  <URL> (663)
http://selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/01142513072D

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1255

>  <Formula> (664)
C22H20N4O

>  <MolWeight> (664)
356.4204

>  <Cat> (664)
S4902

>  <Name> (664)
QNZ (EVP4593)

>  <Synonyms> (664)
N/A

>  <Target> (664)
NF-¦ÊB,TNF-alpha

>  <Form> (664)
free base

>  <CAS> (664)
545380-34-5

>  <URL> (664)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (665)
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>  <Formula> (665)
C9H8N2OS2

>  <MolWeight> (665)
224.30262

>  <Cat> (665)
S4907

>  <Name> (665)
SC-514

>  <Synonyms> (665)
GK 01140

>  <Target> (665)
I¦ÊB/IKK

>  <Form> (665)
free base

>  <CAS> (665)
354812-17-2

>  <URL> (665)
http://selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/01142513072D

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   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (666)
1257

>  <Formula> (666)
C22H20N2O5

>  <MolWeight> (666)
392.4046

>  <Cat> (666)
S4908

>  <Name> (666)
SN-38

>  <Synonyms> (666)
NK012

>  <Target> (666)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (666)
free base

>  <CAS> (666)
86639-52-3

>  <URL> (666)
http://selleckchem.com/products/sn-38.html

$$$$
Nabumetone.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (667)
1259

>  <Formula> (667)
C15H16O2

>  <MolWeight> (667)
228.28634

>  <Cat> (667)
S4051

>  <Name> (667)
Nabumetone

>  <Synonyms> (667)
BRL-14777

>  <Target> (667)
COX

>  <Form> (667)
free base

>  <CAS> (667)
42924-53-8

>  <URL> (667)
http://selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
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 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (668)
1260

>  <Formula> (668)
C17H18Cl3N

>  <MolWeight> (668)
342.69052

>  <Cat> (668)
S4053

>  <Name> (668)
Sertraline HCl

>  <Synonyms> (668)
CP-51974-1 HCl

>  <Target> (668)
5-HT Receptor,Serotonin Transporter

>  <Form> (668)
HCl

>  <CAS> (668)
79559-97-0

>  <URL> (668)
http://selleckchem.com/products/sertraline-hcl.html

$$$$
retapamulin.cdx
csChFnd80/01142513072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0178    9.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
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  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (669)
1262

>  <Formula> (669)
C30H47NO4S

>  <MolWeight> (669)
517.76348

>  <Cat> (669)
S4056

>  <Name> (669)
Retapamulin

>  <Synonyms> (669)
SB-275833

>  <Target> (669)
Antibiotics

>  <Form> (669)
free base

>  <CAS> (669)
224452-66-8

>  <URL> (669)
http://selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (670)
1263

>  <Formula> (670)
C6H8N4O4

>  <MolWeight> (670)
200.15212

>  <Cat> (670)
S4062

>  <Name> (670)
Ronidazole

>  <Synonyms> (670)
N/A

>  <Target> (670)
Anti-infection

>  <Form> (670)
free base

>  <CAS> (670)
7681-76-7

>  <URL> (670)
http://selleckchem.com/products/ronidazole.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (671)
1265

>  <Formula> (671)
C21H23N2NaO6S

>  <MolWeight> (671)
454.47189

>  <Cat> (671)
S4042

>  <Name> (671)
Nafcillin Sodium

>  <Synonyms> (671)
CL 8491

>  <Target> (671)
¦Â-lactamase

>  <Form> (671)
sodium Salt

>  <CAS> (671)
7177-50-6

>  <URL> (671)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
olsalazine sodium.cdx
csChFnd80/01142513072D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (672)
1267

>  <Formula> (672)
C14H8N2Na2O6

>  <MolWeight> (672)
346.20266

>  <Cat> (672)
S4041

>  <Name> (672)
Olsalazine Sodium

>  <Synonyms> (672)
N/A

>  <Target> (672)
Anti-infection

>  <Form> (672)
Disodium Salt

>  <CAS> (672)
6054-98-4

>  <URL> (672)
http://selleckchem.com/products/olsalazine-sodium.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1268

>  <Formula> (673)
C13H17ClN2

>  <MolWeight> (673)
236.74048

>  <Cat> (673)
S4043

>  <Name> (673)
Tetrahydrozoline HCl

>  <Synonyms> (673)
Tetryzoline HCl

>  <Target> (673)
Adrenergic Receptor

>  <Form> (673)
hydrochloride

>  <CAS> (673)
522-48-5

>  <URL> (673)
http://selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Toltrazuril.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (674)
1269

>  <Formula> (674)
C18H14F3N3O4S

>  <MolWeight> (674)
425.3816696

>  <Cat> (674)
S4044

>  <Name> (674)
Toltrazuril

>  <Synonyms> (674)
N/A

>  <Target> (674)
Parasite

>  <Form> (674)
free base

>  <CAS> (674)
69004-03-1

>  <URL> (674)
http://selleckchem.com/products/toltrazuril.html

$$$$
Doxapram HCl.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (675)
1272

>  <Formula> (675)
C24H33ClN2O3

>  <MolWeight> (675)
432.98342

>  <Cat> (675)
S4037

>  <Name> (675)
Doxapram HCl

>  <Synonyms> (675)
N/A

>  <Target> (675)
Potassium Channel

>  <Form> (675)
HCl

>  <CAS> (675)
7081-53-0

>  <URL> (675)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (676)
1275

>  <Formula> (676)
C19H18Cl2N3NaO6S

>  <MolWeight> (676)
510.32349

>  <Cat> (676)
S4111

>  <Name> (676)
Dicloxacillin Sodium

>  <Synonyms> (676)
Veracillin, BRL1702

>  <Target> (676)
¦Â-lactamase

>  <Form> (676)
Sodium Salt

>  <CAS> (676)
343-55-5

>  <URL> (676)
http://selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (677)
1277

>  <Formula> (677)
C7H6NNaO3

>  <MolWeight> (677)
175.11721

>  <Cat> (677)
S4073

>  <Name> (677)
Sodium 4-Aminosalicylate

>  <Synonyms> (677)
N/A

>  <Target> (677)
NF-¦ÊB

>  <Form> (677)
Sodium Salt

>  <CAS> (677)
6018-19-5

>  <URL> (677)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (678)
1278

>  <Formula> (678)
C16H14N2O3S

>  <MolWeight> (678)
314.35896

>  <Cat> (678)
S4049

>  <Name> (678)
Valdecoxib

>  <Synonyms> (678)
N/A

>  <Target> (678)
COX

>  <Form> (678)
free base

>  <CAS> (678)
181695-72-7

>  <URL> (678)
http://selleckchem.com/products/valdecoxib.html

$$$$
Carbimazole.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (679)
1280

>  <Formula> (679)
C7H10N2O2S

>  <MolWeight> (679)
186.2315

>  <Cat> (679)
S4048

>  <Name> (679)
Carbimazole

>  <Synonyms> (679)
N/A

>  <Target> (679)
TSH Receptor

>  <Form> (679)
free base

>  <CAS> (679)
22232-54-8

>  <URL> (679)
http://selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (680)
1282

>  <Formula> (680)
C26H36O3

>  <MolWeight> (680)
396.56224

>  <Cat> (680)
S4046

>  <Name> (680)
Estradiol Cypionate

>  <Synonyms> (680)
N/A

>  <Target> (680)
Estrogen/progestogen Receptor

>  <Form> (680)
free base

>  <CAS> (680)
313-06-4

>  <URL> (680)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (681)
1283

>  <Formula> (681)
C17H17ClO6

>  <MolWeight> (681)
352.76628

>  <Cat> (681)
S4071

>  <Name> (681)
Griseofulvin

>  <Synonyms> (681)
N/A

>  <Target> (681)
Microtubule Associated

>  <Form> (681)
free base

>  <CAS> (681)
126-07-8

>  <URL> (681)
http://selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/01142513072D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (682)
1284

>  <Formula> (682)
CH6ClN3

>  <MolWeight> (682)
95.53144

>  <Cat> (682)
S4070

>  <Name> (682)
Guanidine HCl

>  <Synonyms> (682)
Aminoformamidine HCl

>  <Target> (682)
Others

>  <Form> (682)
Hydrochloride

>  <CAS> (682)
50-01-1

>  <URL> (682)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (683)
1285

>  <Formula> (683)
C15H15NO2

>  <MolWeight> (683)
241.2851

>  <Cat> (683)
S4078

>  <Name> (683)
Mefenamic Acid

>  <Synonyms> (683)
CI 473, CN-35355

>  <Target> (683)
COX

>  <Form> (683)
free base

>  <CAS> (683)
61-68-7

>  <URL> (683)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (684)
1288

>  <Formula> (684)
C14H25ClN6O5

>  <MolWeight> (684)
392.8385

>  <Cat> (684)
S4050

>  <Name> (684)
Valganciclovir HCl

>  <Synonyms> (684)
N/A

>  <Target> (684)
CMV

>  <Form> (684)
Hydrochloride

>  <CAS> (684)
175865-59-5

>  <URL> (684)
http://selleckchem.com/products/valganciclovir-hcl.html

$$$$
tinidazole.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (685)
1291

>  <Formula> (685)
C8H13N3O4S

>  <MolWeight> (685)
247.27152

>  <Cat> (685)
S4068

>  <Name> (685)
Tinidazole

>  <Synonyms> (685)
CP12574

>  <Target> (685)
Parasite

>  <Form> (685)
free base

>  <CAS> (685)
19387-91-8

>  <URL> (685)
http://selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (686)
1292

>  <Formula> (686)
C8H9N2NaO3S

>  <MolWeight> (686)
236.22343

>  <Cat> (686)
S4081

>  <Name> (686)
Sulfacetamide Sodium

>  <Synonyms> (686)
N/A

>  <Target> (686)
Anti-infection,Autophagy

>  <Form> (686)
Sodium Salt

>  <CAS> (686)
127-56-0

>  <URL> (686)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (687)
1294

>  <Formula> (687)
C12H11N7

>  <MolWeight> (687)
253.26264

>  <Cat> (687)
S4080

>  <Name> (687)
Triamterene

>  <Synonyms> (687)
SKF8542

>  <Target> (687)
Sodium Channel

>  <Form> (687)
free base

>  <CAS> (687)
396-01-0

>  <URL> (687)
http://selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/01142513072D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (688)
1295

>  <Formula> (688)
C10H26Cl2N2O2

>  <MolWeight> (688)
277.23164

>  <Cat> (688)
S4004

>  <Name> (688)
Ethambutol 2HCl

>  <Synonyms> (688)
CL40881

>  <Target> (688)
Bacterial

>  <Form> (688)
Dihydrochloride

>  <CAS> (688)
1070-11-7

>  <URL> (688)
http://selleckchem.com/products/ethambutol-hcl.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (689)
1298

>  <Formula> (689)
C21H29Cl3N2O2

>  <MolWeight> (689)
447.82616

>  <Cat> (689)
S4026

>  <Name> (689)
Hydroxyzine 2HCl

>  <Synonyms> (689)
N/A

>  <Target> (689)
Histamine Receptor

>  <Form> (689)
dihydrochloride

>  <CAS> (689)
2192-20-3

>  <URL> (689)
http://selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (690)
1299

>  <Formula> (690)
C26H30BrNO4S2

>  <MolWeight> (690)
564.5547

>  <Cat> (690)
S4031

>  <Name> (690)
Aclidinium Bromide

>  <Synonyms> (690)
LAS 34273, LAS-W 330

>  <Target> (690)
AChR

>  <Form> (690)
quaternary-N bromide salt

>  <CAS> (690)
320345-99-1

>  <URL> (690)
http://selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/01142513072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (691)
1301

>  <Formula> (691)
C5H11Cl2N3

>  <MolWeight> (691)
184.06694

>  <Cat> (691)
S4118

>  <Name> (691)
Histamine 2HCl

>  <Synonyms> (691)
Ceplene

>  <Target> (691)
Histamine Receptor

>  <Form> (691)
Dihydrochloride

>  <CAS> (691)
56-92-8

>  <URL> (691)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (692)
1302

>  <Formula> (692)
C13H20N2O2

>  <MolWeight> (692)
236.3101

>  <Cat> (692)
S4131

>  <Name> (692)
Levodropropizine

>  <Synonyms> (692)
(S)-(-)-Dropropizine,DF-526

>  <Target> (692)
Histamine Receptor

>  <Form> (692)
free base

>  <CAS> (692)
99291-25-5

>  <URL> (692)
http://selleckchem.com/products/levodropropizine.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (693)
1305

>  <Formula> (693)
C18H16Cl3N3O3S

>  <MolWeight> (693)
460.76194

>  <Cat> (693)
S4120

>  <Name> (693)
Sulconazole Nitrate

>  <Synonyms> (693)
Exelderm,RS 44872

>  <Target> (693)
Fungal

>  <Form> (693)
Nitrate

>  <CAS> (693)
61318-91-0

>  <URL> (693)
http://selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/01142513072D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1377    4.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7423    6.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2042    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8867    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2854    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1598    7.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4198    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    7.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6031    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3998    8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1808    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2598    6.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7564    6.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0362    8.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3208    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  6  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  1  0  0  0
 21 29  1  1  0  0  0
 21 27  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  2  0  0  0  0
 27 35  1  6  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 34 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  1  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  6  0  0  0
 43 45  1  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 55 56  1  0  0  0  0
 56 60  1  6  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (694)
1306

>  <Formula> (694)
C46H80N2O13

>  <MolWeight> (694)
869.133

>  <Cat> (694)
S4122

>  <Name> (694)
Tilmicosin

>  <Synonyms> (694)
EL 870,LY-177370

>  <Target> (694)
Antibiotics

>  <Form> (694)
free base

>  <CAS> (694)
108050-54-0

>  <URL> (694)
http://selleckchem.com/products/tilmicosin.html

$$$$
Troxipide.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (695)
1309

>  <Formula> (695)
C15H22N2O4

>  <MolWeight> (695)
294.34618

>  <Cat> (695)
S4128

>  <Name> (695)
Troxipide

>  <Synonyms> (695)
KU 54

>  <Target> (695)
Others

>  <Form> (695)
free base

>  <CAS> (695)
30751-05-4

>  <URL> (695)
http://selleckchem.com/products/troxipide.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/01142513072D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6101    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (696)
1310

>  <Formula> (696)
C16H25N3O7S

>  <MolWeight> (696)
403.4506

>  <Cat> (696)
S4148

>  <Name> (696)
Ampicillin Trihydrate

>  <Synonyms> (696)
NCI-C56086,D-(-)-¦Á-Aminobenzylpenicillin trihydrate

>  <Target> (696)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (696)
free base

>  <CAS> (696)
7177-48-2

>  <URL> (696)
http://selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/01142513072D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 41  1  1  0  0  0
 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (697)
1311

>  <Formula> (697)
C38H76N2O14

>  <MolWeight> (697)
785.01504

>  <Cat> (697)
S4147

>  <Name> (697)
Azithromycin Dihydrate

>  <Synonyms> (697)
CP-62993 dihydrate

>  <Target> (697)
Anti-infection

>  <Form> (697)
free base

>  <CAS> (697)
117772-70-0

>  <URL> (697)
http://selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    4.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    3.4927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1312

>  <Formula> (698)
C18H24Cl2N2

>  <MolWeight> (698)
339.30256

>  <Cat> (698)
S4139

>  <Name> (698)
Cyclizine 2HCl

>  <Synonyms> (698)
N/A

>  <Target> (698)
Histamine Receptor

>  <Form> (698)
Hydrochloride

>  <CAS> (698)
5897-18-7

>  <URL> (698)
http://selleckchem.com/products/cyclizine-2hcl.html

$$$$
Dinitolmide.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (699)
1313

>  <Formula> (699)
C8H7N3O5

>  <MolWeight> (699)
225.15828

>  <Cat> (699)
S4141

>  <Name> (699)
Dinitolmide

>  <Synonyms> (699)
Zoalene

>  <Target> (699)
Parasite

>  <Form> (699)
free base

>  <CAS> (699)
148-01-6

>  <URL> (699)
http://selleckchem.com/products/dinitolmide-zoalene.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/01142513072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (700)
1315

>  <Formula> (700)
C15H14NNaO4

>  <MolWeight> (700)
295.26573

>  <Cat> (700)
S4149

>  <Name> (700)
Amfenac Sodium Monohydrate

>  <Synonyms> (700)
N/A

>  <Target> (700)
COX

>  <Form> (700)
free base

>  <CAS> (700)
61618-27-7

>  <URL> (700)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (701)
1316

>  <Formula> (701)
C19H24ClN3O

>  <MolWeight> (701)
345.86636

>  <Cat> (701)
S4165

>  <Name> (701)
Benzydamine HCl

>  <Synonyms> (701)
AF864

>  <Target> (701)
Immunology & Inflammation related

>  <Form> (701)
Hydrochloride

>  <CAS> (701)
132-69-4

>  <URL> (701)
http://selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (702)
1317

>  <Formula> (702)
C10H11NO3

>  <MolWeight> (702)
193.19924

>  <Cat> (702)
S4191

>  <Name> (702)
Betamipron

>  <Synonyms> (702)
CS-443,N-Benzoyl-¦Â-alanine

>  <Target> (702)
Anti-infection

>  <Form> (702)
free base

>  <CAS> (702)
3440-28-6

>  <URL> (702)
http://selleckchem.com/products/betamipron.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (703)
1318

>  <Formula> (703)
C15H12ClNO2

>  <MolWeight> (703)
273.71428

>  <Cat> (703)
S4136

>  <Name> (703)
Carprofen

>  <Synonyms> (703)
N/A

>  <Target> (703)
COX

>  <Form> (703)
free base

>  <CAS> (703)
53716-49-7

>  <URL> (703)
http://selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/01142513072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (704)
1319

>  <Formula> (704)
C21H38ClN

>  <MolWeight> (704)
339.98612

>  <Cat> (704)
S4172

>  <Name> (704)
Cetylpyridinium Chloride

>  <Synonyms> (704)
CPC

>  <Target> (704)
Anti-infection

>  <Form> (704)
Chloride

>  <CAS> (704)
123-03-5

>  <URL> (704)
http://selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorquinaldol.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (705)
1321

>  <Formula> (705)
C10H7Cl2NO

>  <MolWeight> (705)
228.07468

>  <Cat> (705)
S4192

>  <Name> (705)
Chlorquinaldol

>  <Synonyms> (705)
Chloquinan

>  <Target> (705)
Anti-infection

>  <Form> (705)
free base

>  <CAS> (705)
72-80-0

>  <URL> (705)
http://selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (706)
1322

>  <Formula> (706)
C7H4ClNO2

>  <MolWeight> (706)
169.56516

>  <Cat> (706)
S4155

>  <Name> (706)
Chlorzoxazone

>  <Synonyms> (706)
Chlorzoxazon,Paraflex

>  <Target> (706)
P450 (e.g. CYP17)

>  <Form> (706)
free base

>  <CAS> (706)
95-25-0

>  <URL> (706)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Cinchophen.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (707)
1324

>  <Formula> (707)
C16H11NO2

>  <MolWeight> (707)
249.26404

>  <Cat> (707)
S4190

>  <Name> (707)
Cinchophen

>  <Synonyms> (707)
Cinconal

>  <Target> (707)
Others

>  <Form> (707)
free base

>  <CAS> (707)
132-60-5

>  <URL> (707)
http://selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (708)
1325

>  <Formula> (708)
C15H17ClN2O2

>  <MolWeight> (708)
292.76068

>  <Cat> (708)
S4178

>  <Name> (708)
Climbazole

>  <Synonyms> (708)
BAY-e 6975

>  <Target> (708)
Fungal

>  <Form> (708)
free base

>  <CAS> (708)
38083-17-9

>  <URL> (708)
http://selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1326

>  <Formula> (709)
C27H22Cl2N4

>  <MolWeight> (709)
473.39638

>  <Cat> (709)
S4107

>  <Name> (709)
Clofazimine

>  <Synonyms> (709)
NSC-141046

>  <Target> (709)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (709)
free base

>  <CAS> (709)
2030-63-9

>  <URL> (709)
http://selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (710)
1327

>  <Formula> (710)
C11H17Cl2NO

>  <MolWeight> (710)
250.16478

>  <Cat> (710)
S4135

>  <Name> (710)
Clorprenaline HCl

>  <Synonyms> (710)
NSC 334693

>  <Target> (710)
Adrenergic Receptor

>  <Form> (710)
Hydrochloride

>  <CAS> (710)
6933-90-0

>  <URL> (710)
http://selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (711)
1330

>  <Formula> (711)
C9H6O2

>  <MolWeight> (711)
146.14274

>  <Cat> (711)
S4170

>  <Name> (711)
Coumarin

>  <Synonyms> (711)
N/A

>  <Target> (711)
Immunology & Inflammation related

>  <Form> (711)
free base

>  <CAS> (711)
91-64-5

>  <URL> (711)
http://selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1332

>  <Formula> (712)
C6H10N6

>  <MolWeight> (712)
166.1838

>  <Cat> (712)
S4167

>  <Name> (712)
Cyromazine

>  <Synonyms> (712)
Cyromazin,CGA-72662

>  <Target> (712)
Parasite

>  <Form> (712)
free base

>  <CAS> (712)
66215-27-8

>  <URL> (712)
http://selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (713)
1333

>  <Formula> (713)
C16H14F3N3O2S

>  <MolWeight> (713)
369.3614696

>  <Cat> (713)
S4099

>  <Name> (713)
Dexlansoprazole

>  <Synonyms> (713)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (713)
ATPase,Proton Pump

>  <Form> (713)
free base

>  <CAS> (713)
138530-94-6

>  <URL> (713)
http://selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (714)
1334

>  <Formula> (714)
C11H14N4O4

>  <MolWeight> (714)
266.25326

>  <Cat> (714)
S4164

>  <Name> (714)
Doxofylline

>  <Synonyms> (714)
Doxophylline

>  <Target> (714)
PDE

>  <Form> (714)
free base

>  <CAS> (714)
69975-86-6

>  <URL> (714)
http://selleckchem.com/products/doxofylline.html

$$$$
Dropropizine.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1335

>  <Formula> (715)
C13H20N2O2

>  <MolWeight> (715)
236.3101

>  <Cat> (715)
S4138

>  <Name> (715)
Dropropizine

>  <Synonyms> (715)
UCB-1967,(¡À)- Dropropizine

>  <Target> (715)
Others

>  <Form> (715)
free base

>  <CAS> (715)
17692-31-8

>  <URL> (715)
http://selleckchem.com/products/dropropizine.html

$$$$
Ethamsylate.cdx
csChFnd80/01142513072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1336

>  <Formula> (716)
C10H17NO5S

>  <MolWeight> (716)
263.31068

>  <Cat> (716)
S4152

>  <Name> (716)
Ethamsylate

>  <Synonyms> (716)
Etamsylate

>  <Target> (716)
Prostaglandin Receptor

>  <Form> (716)
Diethylamine

>  <CAS> (716)
2624-44-4

>  <URL> (716)
http://selleckchem.com/products/ethamsylate.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/01142513072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    4.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4499    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5449    2.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5356    3.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5398    5.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5618    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    2.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9598    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048    2.7941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729    3.1432    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 24 23  1  1  0  0  0
 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (717)
1338

>  <Formula> (717)
C21H24N5NaO8S2

>  <MolWeight> (717)
561.56373

>  <Cat> (717)
S4179

>  <Name> (717)
Mezlocillin Sodium

>  <Synonyms> (717)
N/A

>  <Target> (717)
Antibiotics,Bacterial

>  <Form> (717)
Sodium Salt

>  <CAS> (717)
42057-22-7

>  <URL> (717)
http://selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1339

>  <Formula> (718)
C12H9N3O5

>  <MolWeight> (718)
275.21696

>  <Cat> (718)
S4182

>  <Name> (718)
Nifuroxazide

>  <Synonyms> (718)
N/A

>  <Target> (718)
STAT

>  <Form> (718)
free base

>  <CAS> (718)
965-52-6

>  <URL> (718)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  6 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1340

>  <Formula> (719)
C10H15N5O3

>  <MolWeight> (719)
253.2578

>  <Cat> (719)
S4184

>  <Name> (719)
Penciclovir

>  <Synonyms> (719)
BRL-39123, VSA 671,NSC-759624

>  <Target> (719)
Antiviral

>  <Form> (719)
free base

>  <CAS> (719)
39809-25-1

>  <URL> (719)
http://selleckchem.com/products/penciclovir.html

$$$$
Salicylanilide.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1342

>  <Formula> (720)
C13H11NO2

>  <MolWeight> (720)
213.23194

>  <Cat> (720)
S4187

>  <Name> (720)
Salicylanilide

>  <Synonyms> (720)
WR10019,2-Hydroxybenzanilide

>  <Target> (720)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (720)
free base

>  <CAS> (720)
87-17-2

>  <URL> (720)
http://selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1343

>  <Formula> (721)
C14H10O5

>  <MolWeight> (721)
258.2262

>  <Cat> (721)
S4188

>  <Name> (721)
Sasapyrine

>  <Synonyms> (721)
NSC-49171,Salsalate

>  <Target> (721)
Immunology & Inflammation related

>  <Form> (721)
free base

>  <CAS> (721)
552-94-3

>  <URL> (721)
http://selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1344

>  <Formula> (722)
C7H10N4O2S

>  <MolWeight> (722)
214.2449

>  <Cat> (722)
S4175

>  <Name> (722)
Sulfaguanidine

>  <Synonyms> (722)
N/A

>  <Target> (722)
Anti-infection

>  <Form> (722)
free base

>  <CAS> (722)
57-67-0

>  <URL> (722)
http://selleckchem.com/products/sulfaguanidine.html

$$$$
Trometamol.cdx
csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (723)
1347

>  <Formula> (723)
C4H11NO3

>  <MolWeight> (723)
121.13504

>  <Cat> (723)
S4176

>  <Name> (723)
Trometamol

>  <Synonyms> (723)
Tromethamine

>  <Target> (723)
COX

>  <Form> (723)
free base

>  <CAS> (723)
77-86-1

>  <URL> (723)
http://selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/01142513072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1348

>  <Formula> (724)
C4H4N2O2

>  <MolWeight> (724)
112.08676

>  <Cat> (724)
S4177

>  <Name> (724)
Uracil

>  <Synonyms> (724)
N/A

>  <Target> (724)
Others

>  <Form> (724)
free base

>  <CAS> (724)
66-22-8

>  <URL> (724)
http://selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/01142513072D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1349

>  <Formula> (725)
C15H27N3O9P2

>  <MolWeight> (725)
455.337102

>  <Cat> (725)
S4237

>  <Name> (725)
Primaquine Diphosphate

>  <Synonyms> (725)
N/A

>  <Target> (725)
Anti-infection

>  <Form> (725)
Diphosphate

>  <CAS> (725)
63-45-6

>  <URL> (725)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
Aminothiazole.cdx
csChFnd80/01142513072D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (726)
1351

>  <Formula> (726)
C3H4N2S

>  <MolWeight> (726)
100.14226

>  <Cat> (726)
S4198

>  <Name> (726)
Aminothiazole

>  <Synonyms> (726)
2-Aminothiazole,2-Thiazolylamine

>  <Target> (726)
Bacterial

>  <Form> (726)
free base

>  <CAS> (726)
96-50-4

>  <URL> (726)
http://selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (727)
1352

>  <Formula> (727)
C4H4N6O

>  <MolWeight> (727)
152.11416

>  <Cat> (727)
S4194

>  <Name> (727)
Azaguanine-8

>  <Synonyms> (727)
NSC-749, SF-337, SK 1150

>  <Target> (727)
DNA/RNA Synthesis

>  <Form> (727)
free base

>  <CAS> (727)
134-58-7

>  <URL> (727)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/01142513072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (728)
1354

>  <Formula> (728)
C12H8O4

>  <MolWeight> (728)
216.18952

>  <Cat> (728)
S4239

>  <Name> (728)
Bergapten

>  <Synonyms> (728)
N/A

>  <Target> (728)
DNA/RNA Synthesis

>  <Form> (728)
free base

>  <CAS> (728)
484-20-8

>  <URL> (728)
http://selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (729)
1355

>  <Formula> (729)
C9H5Br2NO

>  <MolWeight> (729)
302.9501

>  <Cat> (729)
S4195

>  <Name> (729)
Broxyquinoline

>  <Synonyms> (729)
Dibromohydroxyquinoline

>  <Target> (729)
Anti-infection

>  <Form> (729)
free base

>  <CAS> (729)
521-74-4

>  <URL> (729)
http://selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/01142513072D

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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (730)
1356

>  <Formula> (730)
C37H38N2O6

>  <MolWeight> (730)
606.70742

>  <Cat> (730)
S4238

>  <Name> (730)
Cepharanthine

>  <Synonyms> (730)
NSC-623442

>  <Target> (730)
TNF-alpha

>  <Form> (730)
free base

>  <CAS> (730)
481-49-2

>  <URL> (730)
http://selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/01142513072D

 60 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (731)
1358

>  <Formula> (731)
C42H78N2O14

>  <MolWeight> (731)
835.07372

>  <Cat> (731)
S4213

>  <Name> (731)
Dirithromycin

>  <Synonyms> (731)
LY-237216, ASE 136,Dynabac

>  <Target> (731)
Antibiotics,Bacterial

>  <Form> (731)
free base

>  <CAS> (731)
62013-04-1

>  <URL> (731)
http://selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/01142513072D

 25 24  0  0  0  0  0  0  0  0999 V2000
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    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (732)
1359

>  <Formula> (732)
C22H40BrNO

>  <MolWeight> (732)
414.4631

>  <Cat> (732)
S4186

>  <Name> (732)
Domiphen Bromide

>  <Synonyms> (732)
NSC-39415

>  <Target> (732)
Potassium Channel

>  <Form> (732)
free base

>  <CAS> (732)
538-71-6

>  <URL> (732)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (733)
1360

>  <Formula> (733)
C21H28N2O5

>  <MolWeight> (733)
388.45742

>  <Cat> (733)
S4240

>  <Name> (733)
Doxylamine Succinate

>  <Synonyms> (733)
N/A

>  <Target> (733)
Histamine Receptor

>  <Form> (733)
Succinate

>  <CAS> (733)
562-10-7

>  <URL> (733)
http://selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (734)
1361

>  <Formula> (734)
C18H23N3O5

>  <MolWeight> (734)
361.39232

>  <Cat> (734)
S4196

>  <Name> (734)
Ethacridine lactate monohydrate

>  <Synonyms> (734)
Acrinol monohydrat

>  <Target> (734)
Anti-infection

>  <Form> (734)
Lactate

>  <CAS> (734)
6402-23-9

>  <URL> (734)
http://selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (735)
1362

>  <Formula> (735)
C12H14Cl2FNO4S

>  <MolWeight> (735)
358.2132632

>  <Cat> (735)
S4201

>  <Name> (735)
Florfenicol

>  <Synonyms> (735)
SCH-25298,(-)-Florfenicol

>  <Target> (735)
Bacterial

>  <Form> (735)
free base

>  <CAS> (735)
73231-34-2

>  <URL> (735)
http://selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (736)
1363

>  <Formula> (736)
C13H17ClN4O6

>  <MolWeight> (736)
360.75028

>  <Cat> (736)
S4203

>  <Name> (736)
Furaltadone HCl

>  <Synonyms> (736)
Altafur hydrochloride

>  <Target> (736)
Bacterial

>  <Form> (736)
Hydrochloride

>  <CAS> (736)
3759-92-0

>  <URL> (736)
http://selleckchem.com/products/furaltadone-hcl.html

$$$$
Valnemulin HCl.cdx
csChFnd80/01142513072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (737)
1369

>  <Formula> (737)
C31H53ClN2O5S

>  <MolWeight> (737)
601.28092

>  <Cat> (737)
S4216

>  <Name> (737)
Valnemulin HCl

>  <Synonyms> (737)
N/A

>  <Target> (737)
Bacterial

>  <Form> (737)
Hydrochloride

>  <CAS> (737)
133868-46-9

>  <URL> (737)
http://selleckchem.com/products/valnemulin-hcl.html

$$$$
cetrimonium bromide.cdx
csChFnd80/01142513072D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1371

>  <Formula> (738)
C19H42BrN

>  <MolWeight> (738)
364.44748

>  <Cat> (738)
S4242

>  <Name> (738)
Cetrimonium Bromide (CTAB)

>  <Synonyms> (738)
N/A

>  <Target> (738)
Anti-infection

>  <Form> (738)
free base

>  <CAS> (738)
57-09-0

>  <URL> (738)
http://selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4375    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2871    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2871    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2871    2.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 14 32  1  1  0  0  0
  4 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
  7 36  1  6  0  0  0
  1 37  2  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
  9 38  1  1  0  0  0
M  END
>  <Mol_ID> (739)
1372

>  <Formula> (739)
C27H34F2O7

>  <MolWeight> (739)
508.5514664

>  <Cat> (739)
S4095

>  <Name> (739)
Difluprednate

>  <Synonyms> (739)
CM 9155

>  <Target> (739)
Others

>  <Form> (739)
free base

>  <CAS> (739)
23674-86-4

>  <URL> (739)
http://selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/01142513072D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4223    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    7.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    5.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (740)
1373

>  <Formula> (740)
C22H29N9O6

>  <MolWeight> (740)
515.52236

>  <Cat> (740)
S4104

>  <Name> (740)
Diminazene Aceturate

>  <Synonyms> (740)
Diminazene diaceturate

>  <Target> (740)
ACE,Parasite

>  <Form> (740)
Aceturate

>  <CAS> (740)
908-54-3

>  <URL> (740)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    3.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    4.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (741)
1377

>  <Formula> (741)
C15H21ClN2O2

>  <MolWeight> (741)
296.79244

>  <Cat> (741)
S4090

>  <Name> (741)
Fenspiride HCl

>  <Synonyms> (741)
Decaspiride

>  <Target> (741)
PDE

>  <Form> (741)
Hydrochloride

>  <CAS> (741)
5053-08-7

>  <URL> (741)
http://selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (742)
1378

>  <Formula> (742)
C22H28F2O5

>  <MolWeight> (742)
410.4515264

>  <Cat> (742)
S4088

>  <Name> (742)
Flumethasone

>  <Synonyms> (742)
RS-2177, NSC-54702,Flumetasone

>  <Target> (742)
Glucocorticoid Receptor

>  <Form> (742)
free base

>  <CAS> (742)
2135-17-3

>  <URL> (742)
http://selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (743)
1379

>  <Formula> (743)
C24H32ClFO5

>  <MolWeight> (743)
454.9592832

>  <Cat> (743)
S4098

>  <Name> (743)
Halcinonide

>  <Synonyms> (743)
SQ-18566

>  <Target> (743)
Immunology & Inflammation related

>  <Form> (743)
free base

>  <CAS> (743)
3093-35-4

>  <URL> (743)
http://selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (744)
1380

>  <Formula> (744)
C25H31ClF2O5

>  <MolWeight> (744)
484.9604464

>  <Cat> (744)
S4089

>  <Name> (744)
Halobetasol Propionate

>  <Synonyms> (744)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (744)
Phospholipase (e.g. PLA)

>  <Form> (744)
free base

>  <CAS> (744)
66852-54-8

>  <URL> (744)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
Vitamin A acetate.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (745)
1387

>  <Formula> (745)
C22H32O2

>  <MolWeight> (745)
328.48828

>  <Cat> (745)
S4083

>  <Name> (745)
Vitamin A Acetate

>  <Synonyms> (745)
Retinyl (Retinol) Acetate

>  <Target> (745)
Vitamin

>  <Form> (745)
free base

>  <CAS> (745)
127-47-9

>  <URL> (745)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Benzethonium chloride.cdx
csChFnd80/01142513072D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1391

>  <Formula> (746)
C27H42ClNO2

>  <MolWeight> (746)
448.08088

>  <Cat> (746)
S4162

>  <Name> (746)
Benzethonium Chloride

>  <Synonyms> (746)
N/A

>  <Target> (746)
AChR

>  <Form> (746)
Chloride

>  <CAS> (746)
121-54-0

>  <URL> (746)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (747)
1392

>  <Formula> (747)
C9H11NO2

>  <MolWeight> (747)
165.18914

>  <Cat> (747)
S4210

>  <Name> (747)
Benzocaine

>  <Synonyms> (747)
ethyl 4-aminobenzoate

>  <Target> (747)
Sodium Channel

>  <Form> (747)
Free Base

>  <CAS> (747)
94-09-7

>  <URL> (747)
http://selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  2  0  0  0  0
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 19 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1394

>  <Formula> (748)
C16H17N2NaO4S

>  <MolWeight> (748)
356.37195

>  <Cat> (748)
S4160

>  <Name> (748)
Penicillin G Sodium

>  <Synonyms> (748)
Benzylpenicillin Sodium

>  <Target> (748)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture

>  <Form> (748)
Sodium Salt

>  <CAS> (748)
69-57-8

>  <URL> (748)
http://selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4229    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    5.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9223    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (749)
1396

>  <Formula> (749)
C21H26O3

>  <MolWeight> (749)
326.42934

>  <Cat> (749)
S4971

>  <Name> (749)
Buparvaquone

>  <Synonyms> (749)
Butalex

>  <Target> (749)
Anti-infection

>  <Form> (749)
free base

>  <CAS> (749)
88426-33-9

>  <URL> (749)
http://selleckchem.com/products/buparvaquone.html

$$$$
Chromocarb.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (750)
1397

>  <Formula> (750)
C10H6O4

>  <MolWeight> (750)
190.15224

>  <Cat> (750)
S4208

>  <Name> (750)
Chromocarb

>  <Synonyms> (750)
Atremon

>  <Target> (750)
Others

>  <Form> (750)
free base

>  <CAS> (750)
4940-39-0

>  <URL> (750)
http://selleckchem.com/products/chromocarb.html

$$$$
Cysteamine HCl.cdx
csChFnd80/01142513072D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1399

>  <Formula> (751)
C2H8ClNS

>  <MolWeight> (751)
113.60962

>  <Cat> (751)
S4206

>  <Name> (751)
Cysteamine HCl

>  <Synonyms> (751)
Mercaptamine

>  <Target> (751)
Antioxidant

>  <Form> (751)
Hydrochloride

>  <CAS> (751)
156-57-0

>  <URL> (751)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (752)
1403

>  <Formula> (752)
C24H31FO5

>  <MolWeight> (752)
418.4983432

>  <Cat> (752)
S4228

>  <Name> (752)
Fluorometholone Acetate

>  <Synonyms> (752)
NSC 47438,Oxylone acetate

>  <Target> (752)
Glucocorticoid Receptor

>  <Form> (752)
free base

>  <CAS> (752)
3801-06-7

>  <URL> (752)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
Nithiamide.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (753)
1408

>  <Formula> (753)
C5H5N3O3S

>  <MolWeight> (753)
187.1765

>  <Cat> (753)
S4232

>  <Name> (753)
Nithiamide

>  <Synonyms> (753)
CL 5279

>  <Target> (753)
Anti-infection

>  <Form> (753)
free base

>  <CAS> (753)
140-40-9

>  <URL> (753)
http://selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (754)
1409

>  <Formula> (754)
C18H15NO3

>  <MolWeight> (754)
293.3166

>  <Cat> (754)
S4230

>  <Name> (754)
Oxaprozin

>  <Synonyms> (754)
WY-21743,nsc 310839

>  <Target> (754)
COX

>  <Form> (754)
free base

>  <CAS> (754)
21256-18-8

>  <URL> (754)
http://selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/01142513072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (755)
1410

>  <Formula> (755)
C17H29ClN2O3

>  <MolWeight> (755)
344.87676

>  <Cat> (755)
S4229

>  <Name> (755)
Oxybuprocaine HCl

>  <Synonyms> (755)
oxybuprocaine hydrochloride

>  <Target> (755)
Sodium Channel

>  <Form> (755)
Hydrochloride

>  <CAS> (755)
5987-82-6

>  <URL> (755)
http://selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (756)
1411

>  <Formula> (756)
C20H24N2O4

>  <MolWeight> (756)
356.41556

>  <Cat> (756)
S4045

>  <Name> (756)
Pheniramine Maleate

>  <Synonyms> (756)
N/A

>  <Target> (756)
Histamine Receptor

>  <Form> (756)
Maleate

>  <CAS> (756)
132-20-7

>  <URL> (756)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (757)
1413

>  <Formula> (757)
C23H26N5NaO7S

>  <MolWeight> (757)
539.53661

>  <Cat> (757)
S4222

>  <Name> (757)
Piperacillin Sodium

>  <Synonyms> (757)
CL227193,Pipracil

>  <Target> (757)
Antibiotics

>  <Form> (757)
Sodium Salt

>  <CAS> (757)
59703-84-3

>  <URL> (757)
http://selleckchem.com/products/piperacillin-sodium.html

$$$$
Bromfenac sodium.cdx
csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (758)
1417

>  <Formula> (758)
C15H11BrNNaO3

>  <MolWeight> (758)
356.14651

>  <Cat> (758)
S4248

>  <Name> (758)
Bromfenac Sodium

>  <Synonyms> (758)
AHR 10282R,Bromsite,Bromday,Prolensa,Xibrom

>  <Target> (758)
COX

>  <Form> (758)
Sodium Salt

>  <CAS> (758)
91714-93-1

>  <URL> (758)
http://selleckchem.com/products/bromfenac-sodium.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (759)
1420

>  <Formula> (759)
C11H12N4O3S

>  <MolWeight> (759)
280.30298

>  <Cat> (759)
S4250

>  <Name> (759)
Sulfamethoxypyridazine

>  <Synonyms> (759)
CL 13494

>  <Target> (759)
Anti-infection

>  <Form> (759)
free base

>  <CAS> (759)
80-35-3

>  <URL> (759)
http://selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (760)
1422

>  <Formula> (760)
C16H16ClN3

>  <MolWeight> (760)
285.77134

>  <Cat> (760)
S4253

>  <Name> (760)
Epinastine HCl

>  <Synonyms> (760)
WAL-801CL HCl

>  <Target> (760)
Histamine Receptor

>  <Form> (760)
Hydrochloride

>  <CAS> (760)
108929-04-0

>  <URL> (760)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (761)
1424

>  <Formula> (761)
C21H27Cl2N3

>  <MolWeight> (761)
392.36518

>  <Cat> (761)
S1245

>  <Name> (761)
Latrepirdine 2HCl

>  <Synonyms> (761)
N/A

>  <Target> (761)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (761)
Dihydrochloride

>  <CAS> (761)
97657-92-6

>  <URL> (761)
http://selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/01142513072D

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 14  9  1  0  0  0  0
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  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (762)
1426

>  <Formula> (762)
C15H10O5

>  <MolWeight> (762)
270.2369

>  <Cat> (762)
S2259

>  <Name> (762)
Aloe-emodin

>  <Synonyms> (762)
NSC 38628, Rhabarberone

>  <Target> (762)
IFN

>  <Form> (762)
free base

>  <CAS> (762)
481-72-1

>  <URL> (762)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
OC000459.cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (763)
1428

>  <Formula> (763)
C21H17FN2O2

>  <MolWeight> (763)
348.3702832

>  <Cat> (763)
S2822

>  <Name> (763)
OC000459

>  <Synonyms> (763)
N/A

>  <Target> (763)
GPR

>  <Form> (763)
free base

>  <CAS> (763)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (763)
http://selleckchem.com/products/oc000459.html

$$$$
VX-745.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (764)
1430

>  <Formula> (764)
C19H9Cl2F2N3OS

>  <MolWeight> (764)
436.2620664

>  <Cat> (764)
S1458

>  <Name> (764)
Neflamapimod (VX-745)

>  <Synonyms> (764)
N/A

>  <Target> (764)
p38 MAPK

>  <Form> (764)
free base

>  <CAS> (764)
209410-46-8

>  <URL> (764)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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  1 23  1  6  0  0  0
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M  END
>  <Mol_ID> (765)
1431

>  <Formula> (765)
C13H16N6O4

>  <MolWeight> (765)
320.30394

>  <Cat> (765)
S1117

>  <Name> (765)
Triciribine (NSC 154020)

>  <Synonyms> (765)
VD-0002, vqd-002, API-2, TCN

>  <Target> (765)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (765)
free base

>  <CAS> (765)
35943-35-2

>  <URL> (765)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/01142513072D

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   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (766)
1432

>  <Formula> (766)
C23H32Cl3N3O

>  <MolWeight> (766)
472.87868

>  <Cat> (766)
S4255

>  <Name> (766)
Quinacrine 2HCl

>  <Synonyms> (766)
Quinacrine dihydrochloride

>  <Target> (766)
Phospholipase (e.g. PLA)

>  <Form> (766)
Dihydrochloride

>  <CAS> (766)
69-05-6

>  <URL> (766)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (767)
1435

>  <Formula> (767)
C15H13FO2

>  <MolWeight> (767)
244.2609232

>  <Cat> (767)
S1679

>  <Name> (767)
Flurbiprofen

>  <Synonyms> (767)
N/A

>  <Target> (767)
Immunology & Inflammation related

>  <Form> (767)
free base

>  <CAS> (767)
5104-49-4

>  <URL> (767)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2165    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6455    3.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (768)
1436

>  <Formula> (768)
C20H23ClN2O4

>  <MolWeight> (768)
390.86062

>  <Cat> (768)
S1816

>  <Name> (768)
Chlorpheniramine Maleate

>  <Synonyms> (768)
NCI-C55265

>  <Target> (768)
Histamine Receptor

>  <Form> (768)
Maleate

>  <CAS> (768)
113-92-8

>  <URL> (768)
http://selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (769)
1437

>  <Formula> (769)
C8H10FN3O3S

>  <MolWeight> (769)
247.2467032

>  <Cat> (769)
S1704

>  <Name> (769)
Emtricitabine (BW 1592)

>  <Synonyms> (769)
FTC, BW1592

>  <Target> (769)
HBV,HIV,Reverse Transcriptase

>  <Form> (769)
free base

>  <CAS> (769)
143491-57-0

>  <URL> (769)
http://selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (770)
1438

>  <Formula> (770)
C9H11IN2O5

>  <MolWeight> (770)
354.09851

>  <Cat> (770)
S1883

>  <Name> (770)
Idoxuridine

>  <Synonyms> (770)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (770)
Antiviral

>  <Form> (770)
free base

>  <CAS> (770)
54-42-2

>  <URL> (770)
http://selleckchem.com/products/idoxuridine.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (771)
1442

>  <Formula> (771)
C21H28O5

>  <MolWeight> (771)
360.44402

>  <Cat> (771)
S1737

>  <Name> (771)
Prednisolone (NSC-9900)

>  <Synonyms> (771)
NSC-9900

>  <Target> (771)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (771)
Free Base

>  <CAS> (771)
50-24-8

>  <URL> (771)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/01142513072D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1118    9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4118   10.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118    9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   12.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124    7.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    7.8109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5460    8.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2558    3.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 20  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 25  1  0  0  0  0
 40 43  2  0  0  0  0
 41 18  1  0  0  0  0
 41 44  1  1  0  0  0
 13 45  2  0  0  0  0
 23 46  2  0  0  0  0
 26 47  1  0  0  0  0
  7 48  1  1  0  0  0
  6 49  1  1  0  0  0
  3 50  1  1  0  0  0
  8 51  1  6  0  0  0
  4 52  1  6  0  0  0
 12 53  1  0  0  0  0
  2 54  1  6  0  0  0
  1 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  5 59  1  6  0  0  0
 59 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
>  <Mol_ID> (772)
1443

>  <Formula> (772)
C46H62N4O11

>  <MolWeight> (772)
847.00468

>  <Cat> (772)
S1741

>  <Name> (772)
Rifabutin (LM427)

>  <Synonyms> (772)
LM427, Ansamycin

>  <Target> (772)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (772)
free base

>  <CAS> (772)
72559-06-9

>  <URL> (772)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifapentine.cdx
csChFnd80/01142513072D

 63 68  0  0  0  0  0  0  0  0999 V2000
    9.4777    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3679    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4061    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 63  1  0  0  0  0
 55 57  1  0  0  0  0
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 57 58  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (773)
1445

>  <Formula> (773)
C47H64N4O12

>  <MolWeight> (773)
877.03066

>  <Cat> (773)
S1760

>  <Name> (773)
Rifapentine

>  <Synonyms> (773)
MDL473

>  <Target> (773)
DNA/RNA Synthesis

>  <Form> (773)
free base

>  <CAS> (773)
61379-65-5

>  <URL> (773)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (774)
1447

>  <Formula> (774)
C15H12O7

>  <MolWeight> (774)
304.25158

>  <Cat> (774)
S2366

>  <Name> (774)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (774)
N/A

>  <Target> (774)
VEGFR

>  <Form> (774)
free base

>  <CAS> (774)
480-18-2

>  <URL> (774)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8882    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3062    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (775)
1448

>  <Formula> (775)
C21H25N

>  <MolWeight> (775)
291.4299

>  <Cat> (775)
S1725

>  <Name> (775)
Terbinafine

>  <Synonyms> (775)
SF 86-327,TDT 067

>  <Target> (775)
Fungal

>  <Form> (775)
Free Base

>  <CAS> (775)
91161-71-6

>  <URL> (775)
http://selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Diacerein.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (776)
1452

>  <Formula> (776)
C19H12O8

>  <MolWeight> (776)
368.29378

>  <Cat> (776)
S4267

>  <Name> (776)
Diacerein

>  <Synonyms> (776)
N/A

>  <Target> (776)
Interleukins

>  <Form> (776)
free base

>  <CAS> (776)
13739-02-1

>  <URL> (776)
http://selleckchem.com/products/diacerein.html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  1  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (777)
1454

>  <Formula> (777)
C22H29FN3O9P

>  <MolWeight> (777)
529.4525242

>  <Cat> (777)
S2794

>  <Name> (777)
Sofosbuvir (GS-7977)

>  <Synonyms> (777)
PSI-7977

>  <Target> (777)
DNA/RNA Synthesis,HCV Protease

>  <Form> (777)
free base

>  <CAS> (777)
1190307-88-0

>  <URL> (777)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (778)
1455

>  <Formula> (778)
C20H22NNaO4

>  <MolWeight> (778)
363.38275

>  <Cat> (778)
S4263

>  <Name> (778)
Efaproxiral Sodium

>  <Synonyms> (778)
RSR13 Sodium

>  <Target> (778)
ROS

>  <Form> (778)
Sodium salt

>  <CAS> (778)
170787-99-2

>  <URL> (778)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1457

>  <Formula> (779)
C14H10F3NO2

>  <MolWeight> (779)
281.2299096

>  <Cat> (779)
S4268

>  <Name> (779)
Flufenamic acid

>  <Synonyms> (779)
N/A

>  <Target> (779)
Immunology & Inflammation related

>  <Form> (779)
free base

>  <CAS> (779)
530-78-9

>  <URL> (779)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (780)
1458

>  <Formula> (780)
C14H9Cl2N3S2

>  <MolWeight> (780)
354.27736

>  <Cat> (780)
S4258

>  <Name> (780)
Luliconazole

>  <Synonyms> (780)
NND 502

>  <Target> (780)
Fungal

>  <Form> (780)
free base

>  <CAS> (780)
187164-19-8

>  <URL> (780)
http://selleckchem.com/products/luliconazole.html

$$$$
Tamibarotene.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (781)
1460

>  <Formula> (781)
C22H25NO3

>  <MolWeight> (781)
351.4388

>  <Cat> (781)
S4260

>  <Name> (781)
Tamibarotene

>  <Synonyms> (781)
Am 80

>  <Target> (781)
Retinoid Receptor

>  <Form> (781)
free base

>  <CAS> (781)
94497-51-5

>  <URL> (781)
http://selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/01142513072D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0247    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    8.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
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  5  9  1  1  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 42 37  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1462

>  <Formula> (782)
C36H53N7O6

>  <MolWeight> (782)
679.84932

>  <Cat> (782)
S1538

>  <Name> (782)
Telaprevir (VX-950)

>  <Synonyms> (782)
LY-570310, MP-424,VX-950

>  <Target> (782)
COVID-19,HCV Protease

>  <Form> (782)
free base

>  <CAS> (782)
402957-28-2

>  <URL> (782)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (783)
1464

>  <Formula> (783)
C46H58Cl2N4O18

>  <MolWeight> (783)
1025.87472

>  <Cat> (783)
S4163

>  <Name> (783)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (783)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (783)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (783)
hyclate

>  <CAS> (783)
24390-14-5

>  <URL> (783)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (784)
1465

>  <Formula> (784)
C36H35ClF3N7O6

>  <MolWeight> (784)
754.1546096

>  <Cat> (784)
S2173

>  <Name> (784)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (784)
N/A

>  <Target> (784)
Hydroxylase

>  <Form> (784)
Hippuric acid

>  <CAS> (784)
1137608-69-5

>  <URL> (784)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/01142513072D

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   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130    7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    6.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4804    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    9.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   12.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    7.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   12.0692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5357   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   12.0692    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (785)
1466

>  <Formula> (785)
C53H66N4O20

>  <MolWeight> (785)
1079.10594

>  <Cat> (785)
S4269

>  <Name> (785)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (785)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (785)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (785)
ditartrate

>  <CAS> (785)
125317-39-7

>  <URL> (785)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (786)
1472

>  <Formula> (786)
C19H20F3IN2O5S

>  <MolWeight> (786)
572.3371796

>  <Cat> (786)
S1089

>  <Name> (786)
Refametinib (RDEA119)

>  <Synonyms> (786)
Bay 86-9766

>  <Target> (786)
MEK

>  <Form> (786)
free base

>  <CAS> (786)
923032-37-5

>  <URL> (786)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/01142513072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (787)
1473

>  <Formula> (787)
C12H17Cl2NO3

>  <MolWeight> (787)
294.17428

>  <Cat> (787)
S4280

>  <Name> (787)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (787)
Centrophenoxine

>  <Target> (787)
Transferase

>  <Form> (787)
Hydrochloride

>  <CAS> (787)
3685-84-5

>  <URL> (787)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/01142513072D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (788)
1475

>  <Formula> (788)
C33H49N3O7S2

>  <MolWeight> (788)
663.88806

>  <Cat> (788)
S4282

>  <Name> (788)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (788)
Viracept, AG1343

>  <Target> (788)
COVID-19,HIV Protease

>  <Form> (788)
Mesylate

>  <CAS> (788)
159989-65-8

>  <URL> (788)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (789)
1478

>  <Formula> (789)
C21H22Cl2N2O8

>  <MolWeight> (789)
501.31398

>  <Cat> (789)
S4279

>  <Name> (789)
Demeclocycline HCl

>  <Synonyms> (789)
Demeclocycline hydrochloride

>  <Target> (789)
Antibiotics,Bacterial

>  <Form> (789)
Hydrochloride

>  <CAS> (789)
64-73-3

>  <URL> (789)
http://selleckchem.com/products/demeclocycline-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/01142513072D

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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 31  1  0  0  0  0
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 46 49  1  0  0  0  0
  8 50  2  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 52 54  1  1  0  0  0
 54 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  1  0  0  0
 28 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 59  1  0  0  0  0
 54 63  1  0  0  0  0
 61 64  1  6  0  0  0
 58 65  2  0  0  0  0
 49 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 49  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 71  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (790)
1480

>  <Formula> (790)
C58H73N7O17

>  <MolWeight> (790)
1140.23692

>  <Cat> (790)
S4286

>  <Name> (790)
Anidulafungin (LY303366)

>  <Synonyms> (790)
LY303366

>  <Target> (790)
Fungal

>  <Form> (790)
free base

>  <CAS> (790)
166663-25-8

>  <URL> (790)
http://selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Bambuterol HCl.cdx
csChFnd80/01142513072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (791)
1482

>  <Formula> (791)
C18H30ClN3O5

>  <MolWeight> (791)
403.9009

>  <Cat> (791)
S4277

>  <Name> (791)
Bambuterol HCl

>  <Synonyms> (791)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (791)
Adrenergic Receptor

>  <Form> (791)
Hydrochloride

>  <CAS> (791)
81732-46-9

>  <URL> (791)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (792)
1483

>  <Formula> (792)
C17H21ClN2S

>  <MolWeight> (792)
320.88004

>  <Cat> (792)
S4293

>  <Name> (792)
Promethazine HCl

>  <Synonyms> (792)
N/A

>  <Target> (792)
Histamine Receptor

>  <Form> (792)
Hydrochloride

>  <CAS> (792)
58-33-3

>  <URL> (792)
http://selleckchem.com/products/promethazine-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (793)
1490

>  <Formula> (793)
C14H10Cl2NNaO2

>  <MolWeight> (793)
318.13047

>  <Cat> (793)
S4295

>  <Name> (793)
Meclofenamate Sodium

>  <Synonyms> (793)
CI 583

>  <Target> (793)
COX,FTO

>  <Form> (793)
Sodium Salt

>  <CAS> (793)
6385-02-0

>  <URL> (793)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (794)
1491

>  <Formula> (794)
C17H17ClF6N2O

>  <MolWeight> (794)
414.7730992

>  <Cat> (794)
S4420

>  <Name> (794)
Mefloquine HCl

>  <Synonyms> (794)
Mefloquin hydrochloride

>  <Target> (794)
Anti-infection

>  <Form> (794)
Hydrochloride

>  <CAS> (794)
51773-92-3

>  <URL> (794)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (795)
1493

>  <Formula> (795)
C27H31ClN2O6S

>  <MolWeight> (795)
547.06284

>  <Cat> (795)
S3037

>  <Name> (795)
Bepotastine Besilate

>  <Synonyms> (795)
TAU 284

>  <Target> (795)
COVID-19,Histamine Receptor

>  <Form> (795)
Besilate salt

>  <CAS> (795)
190786-44-8

>  <URL> (795)
http://selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (796)
1494

>  <Formula> (796)
C24H25ClFN5O3

>  <MolWeight> (796)
485.9384032

>  <Cat> (796)
S1011

>  <Name> (796)
Afatinib (BIBW2992)

>  <Synonyms> (796)
BIBW2992

>  <Target> (796)
Autophagy,EGFR,HER2

>  <Form> (796)
Free Base

>  <CAS> (796)
850140-72-6

>  <URL> (796)
http://selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (797)
1495

>  <Formula> (797)
C72H101N17O26

>  <MolWeight> (797)
1620.67064

>  <Cat> (797)
S1373

>  <Name> (797)
Daptomycin (LY146032)

>  <Synonyms> (797)
Cubicin,LY146032

>  <Target> (797)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (797)
free base

>  <CAS> (797)
103060-53-3

>  <URL> (797)
http://selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2  9  2  0  0  0  0
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M  END
>  <Mol_ID> (798)
1496

>  <Formula> (798)
C15H26N4O7S2

>  <MolWeight> (798)
438.51954

>  <Cat> (798)
S1374

>  <Name> (798)
Doripenem Hydrate

>  <Synonyms> (798)
S-4661

>  <Target> (798)
Antibiotics

>  <Form> (798)
Hydrate

>  <CAS> (798)
364622-82-2

>  <URL> (798)
http://selleckchem.com/products/Doripenem-Hydrate.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/01142513072D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (799)
1499

>  <Formula> (799)
C44H69NO12

>  <MolWeight> (799)
804.01816

>  <Cat> (799)
S5003

>  <Name> (799)
Tacrolimus (FK506)

>  <Synonyms> (799)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (799)
Autophagy,FKBP,phosphatase

>  <Form> (799)
free base

>  <CAS> (799)
104987-11-3

>  <URL> (799)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Mupirocin .cdx
csChFnd80/01142513072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (800)
1503

>  <Formula> (800)
C26H44O9

>  <MolWeight> (800)
500.62216

>  <Cat> (800)
S4297

>  <Name> (800)
Mupirocin

>  <Synonyms> (800)
BRL-4910A,Pseudomonic acid

>  <Target> (800)
DNA/RNA Synthesis

>  <Form> (800)
free base

>  <CAS> (800)
12650-69-0

>  <URL> (800)
http://selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (801)
1504

>  <Formula> (801)
C11H15ClN4O2

>  <MolWeight> (801)
270.7154

>  <Cat> (801)
S4422

>  <Name> (801)
Nitenpyram

>  <Synonyms> (801)
Bestguard,Capstar

>  <Target> (801)
AChR,Parasite

>  <Form> (801)
free base

>  <CAS> (801)
150824-47-8

>  <URL> (801)
http://selleckchem.com/products/nitenpyram.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/01142513072D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (802)
1505

>  <Formula> (802)
C36H45NO7

>  <MolWeight> (802)
603.745

>  <Cat> (802)
S4296

>  <Name> (802)
Salmeterol Xinafoate

>  <Synonyms> (802)
GR 33343X xinafoate,Salmetedur

>  <Target> (802)
Adrenergic Receptor

>  <Form> (802)
xinafoate

>  <CAS> (802)
94749-08-3

>  <URL> (802)
http://selleckchem.com/products/salmeterol-xinafoate.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/01142513072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (803)
1507

>  <Formula> (803)
C25H31N7O6

>  <MolWeight> (803)
525.55694

>  <Cat> (803)
S2018

>  <Name> (803)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (803)
N/A

>  <Target> (803)
Aurora Kinase,FLT3,VEGFR

>  <Form> (803)
free base

>  <CAS> (803)
1291074-87-7

>  <URL> (803)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/01142513072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6137    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (804)
1509

>  <Formula> (804)
C21H32N3O5P

>  <MolWeight> (804)
437.469641

>  <Cat> (804)
S4143

>  <Name> (804)
Pentoxyverine Citrate

>  <Synonyms> (804)
Carbetapentane Citrate

>  <Target> (804)
AChR

>  <Form> (804)
Citrate

>  <CAS> (804)
23142-01-0

>  <URL> (804)
http://selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
Ketorolac.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (805)
1511

>  <Formula> (805)
C15H13NO3

>  <MolWeight> (805)
255.26862

>  <Cat> (805)
S1646

>  <Name> (805)
Ketorolac

>  <Synonyms> (805)
N/A

>  <Target> (805)
COX

>  <Form> (805)
free base

>  <CAS> (805)
74103-06-3

>  <URL> (805)
http://selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
PF-2341066.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (806)
1514

>  <Formula> (806)
C21H22Cl2FN5O

>  <MolWeight> (806)
450.3366832

>  <Cat> (806)
S1068

>  <Name> (806)
Crizotinib (PF-02341066)

>  <Synonyms> (806)
PF-02341066

>  <Target> (806)
ALK,Autophagy,c-Met,ROS1

>  <Form> (806)
free base

>  <CAS> (806)
877399-52-5

>  <URL> (806)
http://selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/01142513072D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   16.0444    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9027    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (807)
1515

>  <Formula> (807)
C29H36N6O6

>  <MolWeight> (807)
564.63274

>  <Cat> (807)
S2229

>  <Name> (807)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (807)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (807)
TpoR

>  <Form> (807)
diolamine

>  <CAS> (807)
496775-62-3

>  <URL> (807)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (808)
1516

>  <Formula> (808)
C25H22N4O4

>  <MolWeight> (808)
442.46658

>  <Cat> (808)
S4502

>  <Name> (808)
Eltrombopag

>  <Synonyms> (808)
SB-497115

>  <Target> (808)
TpoR

>  <Form> (808)
Free Base

>  <CAS> (808)
496775-61-2

>  <URL> (808)
http://selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (809)
1518

>  <Formula> (809)
C30H30CaO8

>  <MolWeight> (809)
558.6324

>  <Cat> (809)
S3027

>  <Name> (809)
Fenoprofen calcium hydrate

>  <Synonyms> (809)
Fenoprofen calcium salt dihydrate,Feprona dihydrate,Progesic dihydrate

>  <Target> (809)
Immunology & Inflammation related

>  <Form> (809)
Calcium dihydrate salt

>  <CAS> (809)
71720-56-4, 53746-45-5

>  <URL> (809)
http://selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (810)
1520

>  <Formula> (810)
C20H16Cl3N3O4S

>  <MolWeight> (810)
500.78274

>  <Cat> (810)
S3161

>  <Name> (810)
Sertaconazole nitrate

>  <Synonyms> (810)
FI-7045,FI7056

>  <Target> (810)
Fungal

>  <Form> (810)
Nitrate

>  <CAS> (810)
99592-39-9

>  <URL> (810)
http://selleckchem.com/products/sertaconazole-nitrate.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/01142513072D

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    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (811)
1524

>  <Formula> (811)
C27H27FN8O3

>  <MolWeight> (811)
530.5534832

>  <Cat> (811)
S1056

>  <Name> (811)
AC480 (BMS-599626)

>  <Synonyms> (811)
N/A

>  <Target> (811)
EGFR,HER2

>  <Form> (811)
free base

>  <CAS> (811)
714971-09-2

>  <URL> (811)
http://selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (812)
1525

>  <Formula> (812)
C5H6N4OS

>  <MolWeight> (812)
170.19234

>  <Cat> (812)
S4504

>  <Name> (812)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (812)
N/A

>  <Target> (812)
DNA/RNA Synthesis

>  <Form> (812)
free base

>  <CAS> (812)
6112-76-1

>  <URL> (812)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1527

>  <Formula> (813)
C21H20ClNO5

>  <MolWeight> (813)
401.8402

>  <Cat> (813)
S1230

>  <Name> (813)
Flavopiridol (L86-8275)

>  <Synonyms> (813)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (813)
Autophagy,CDK,HIV

>  <Form> (813)
Free Base

>  <CAS> (813)
146426-40-6

>  <URL> (813)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Chloroxylenol.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1533

>  <Formula> (814)
C8H9ClO

>  <MolWeight> (814)
156.60946

>  <Cat> (814)
S4518

>  <Name> (814)
Chloroxylenol

>  <Synonyms> (814)
N/A

>  <Target> (814)
Antiviral,Bacterial

>  <Form> (814)
free base

>  <CAS> (814)
88-04-0

>  <URL> (814)
http://selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1534

>  <Formula> (815)
C16H16N5NaO7S2

>  <MolWeight> (815)
477.44731

>  <Cat> (815)
S4517

>  <Name> (815)
Cefotaxime sodium

>  <Synonyms> (815)
HR-756

>  <Target> (815)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (815)
Sodium Salt

>  <CAS> (815)
64485-93-4

>  <URL> (815)
http://selleckchem.com/products/cefotaxime-sodium.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1535

>  <Formula> (816)
C12H11N5

>  <MolWeight> (816)
225.24924

>  <Cat> (816)
S4511

>  <Name> (816)
6-Benzylaminopurine

>  <Synonyms> (816)
N/A

>  <Target> (816)
ROS

>  <Form> (816)
free base

>  <CAS> (816)
1214-39-7

>  <URL> (816)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (817)
1537

>  <Formula> (817)
C17H15ClO4

>  <MolWeight> (817)
318.7516

>  <Cat> (817)
S4527

>  <Name> (817)
Fenofibric acid

>  <Synonyms> (817)
NSC 281318, Trilipix, FNF acid

>  <Target> (817)
PPAR

>  <Form> (817)
free base

>  <CAS> (817)
42017-89-0

>  <URL> (817)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (818)
1538

>  <Formula> (818)
C16H14O3

>  <MolWeight> (818)
254.28056

>  <Cat> (818)
S4526

>  <Name> (818)
Fenbufen

>  <Synonyms> (818)
Lederfen, CL-82204

>  <Target> (818)
COX

>  <Form> (818)
free base

>  <CAS> (818)
36330-85-5

>  <URL> (818)
http://selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/01142513072D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (819)
1541

>  <Formula> (819)
C23H36N4O10S2

>  <MolWeight> (819)
592.68274

>  <Cat> (819)
S4007

>  <Name> (819)
Pentamidine isethionate

>  <Synonyms> (819)
N/A

>  <Target> (819)
phosphatase

>  <Form> (819)
isethionate

>  <CAS> (819)
140-64-7

>  <URL> (819)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (820)
1542

>  <Formula> (820)
C17H18N3NaO3S

>  <MolWeight> (820)
367.39789

>  <Cat> (820)
S2233

>  <Name> (820)
Esomeprazole sodium

>  <Synonyms> (820)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (820)
ATPase

>  <Form> (820)
Sodium salt

>  <CAS> (820)
161796-78-7

>  <URL> (820)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/01142513072D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (821)
1543

>  <Formula> (821)
C34H36MgN6O6S2

>  <MolWeight> (821)
713.12124

>  <Cat> (821)
S1743

>  <Name> (821)
Esomeprazole magnesium

>  <Synonyms> (821)
NEXIUM

>  <Target> (821)
ATPase,Proton Pump

>  <Form> (821)
Magnesium salt

>  <CAS> (821)
161973-10-0

>  <URL> (821)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (822)
1544

>  <Formula> (822)
C6H12O6

>  <MolWeight> (822)
180.15588

>  <Cat> (822)
S4530

>  <Name> (822)
i-Inositol

>  <Synonyms> (822)
myo-inositol

>  <Target> (822)
Others

>  <Form> (822)
free base

>  <CAS> (822)
87-89-8

>  <URL> (822)
http://selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (823)
1545

>  <Formula> (823)
C8H7N3O5

>  <MolWeight> (823)
225.15828

>  <Cat> (823)
S4528

>  <Name> (823)
Furazolidone

>  <Synonyms> (823)
Furoxone

>  <Target> (823)
Bacterial

>  <Form> (823)
free base

>  <CAS> (823)
67-45-8

>  <URL> (823)
http://selleckchem.com/products/furazolidone.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (824)
1546

>  <Formula> (824)
C11H13N3O

>  <MolWeight> (824)
203.24042

>  <Cat> (824)
S4509

>  <Name> (824)
4-Aminoantipyrine

>  <Synonyms> (824)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (824)
COX

>  <Form> (824)
free base

>  <CAS> (824)
83-07-8

>  <URL> (824)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (825)
1547

>  <Formula> (825)
C9H10O3

>  <MolWeight> (825)
166.1739

>  <Cat> (825)
S4525

>  <Name> (825)
Ethylparaben

>  <Synonyms> (825)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (825)
Fungal

>  <Form> (825)
free base

>  <CAS> (825)
120-47-8

>  <URL> (825)
http://selleckchem.com/products/ethylparaben.html

$$$$
Nitrofurantoin.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (826)
1549

>  <Formula> (826)
C8H6N4O5

>  <MolWeight> (826)
238.15704

>  <Cat> (826)
S4536

>  <Name> (826)
Nitrofurantoin

>  <Synonyms> (826)
Macrodantin, Furadantine, Furadonine

>  <Target> (826)
Antibiotics,Bacterial

>  <Form> (826)
free base

>  <CAS> (826)
67-20-9

>  <URL> (826)
http://selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (827)
1550

>  <Formula> (827)
C8H8O4

>  <MolWeight> (827)
168.14672

>  <Cat> (827)
S4522

>  <Name> (827)
Dehydroacetic acid

>  <Synonyms> (827)
Biocide 470F, Methylacetopyronone

>  <Target> (827)
Bacterial

>  <Form> (827)
free base

>  <CAS> (827)
520-45-6

>  <URL> (827)
http://selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bucetin.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1553

>  <Formula> (828)
C12H17NO3

>  <MolWeight> (828)
223.26828

>  <Cat> (828)
S4554

>  <Name> (828)
Bucetin

>  <Synonyms> (828)
N/A

>  <Target> (828)
Others

>  <Form> (828)
free base

>  <CAS> (828)
1083-57-4

>  <URL> (828)
http://selleckchem.com/products/bucetin.html

$$$$
Bithionol.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1554

>  <Formula> (829)
C12H6Cl4O2S

>  <MolWeight> (829)
356.05184

>  <Cat> (829)
S4552

>  <Name> (829)
Bithionol

>  <Synonyms> (829)
Actamer

>  <Target> (829)
cAMP

>  <Form> (829)
free base

>  <CAS> (829)
97-18-7

>  <URL> (829)
http://selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/01142513072D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (830)
1555

>  <Formula> (830)
CH7ClN4

>  <MolWeight> (830)
110.54608

>  <Cat> (830)
S4548

>  <Name> (830)
Aminoguanidine hydrochloride

>  <Synonyms> (830)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (830)
NOS

>  <Form> (830)
hydrochloride

>  <CAS> (830)
1937-19-5

>  <URL> (830)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/01142513072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (831)
1556

>  <Formula> (831)
C16H29N3O8

>  <MolWeight> (831)
391.41676

>  <Cat> (831)
S4564

>  <Name> (831)
Diethylcarbamazine citrate

>  <Synonyms> (831)
N/A

>  <Target> (831)
Parasite

>  <Form> (831)
citrate

>  <CAS> (831)
1642-54-2

>  <URL> (831)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (832)
1557

>  <Formula> (832)
C14H8O4

>  <MolWeight> (832)
240.21092

>  <Cat> (832)
S4561

>  <Name> (832)
Danthron

>  <Synonyms> (832)
chrysazin, Antrapurol

>  <Target> (832)
AMPK

>  <Form> (832)
free base

>  <CAS> (832)
117-10-2

>  <URL> (832)
http://selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (833)
1560

>  <Formula> (833)
C16H14F2N3NaO4S

>  <MolWeight> (833)
405.3516364

>  <Cat> (833)
S4538

>  <Name> (833)
Pantoprazole sodium

>  <Synonyms> (833)
SKF96022 sodium, BY-1023 sodium

>  <Target> (833)
ATPase,Proton Pump

>  <Form> (833)
Free Base

>  <CAS> (833)
138786-67-1

>  <URL> (833)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (834)
1561

>  <Formula> (834)
C7H6O3

>  <MolWeight> (834)
138.12074

>  <Cat> (834)
S4539

>  <Name> (834)
Salicylic acid

>  <Synonyms> (834)
2-Hydroxybenzoic acid

>  <Target> (834)
COX

>  <Form> (834)
free base

>  <CAS> (834)
69-72-7

>  <URL> (834)
http://selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (835)
1562

>  <Formula> (835)
C16H18ClN3S

>  <MolWeight> (835)
319.85222

>  <Cat> (835)
S4535

>  <Name> (835)
Methylene Blue

>  <Synonyms> (835)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (835)
Dyes,Guanylate Cyclase,Microtubule Associated

>  <Form> (835)
free base

>  <CAS> (835)
61-73-4

>  <URL> (835)
http://selleckchem.com/products/methylene-blue.html

$$$$
Idramantone.cdx
csChFnd80/01142513072D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (836)
1563

>  <Formula> (836)
C10H14O2

>  <MolWeight> (836)
166.21696

>  <Cat> (836)
S4529

>  <Name> (836)
Idramantone

>  <Synonyms> (836)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (836)
Immunology & Inflammation related

>  <Form> (836)
free base

>  <CAS> (836)
20098-14-0

>  <URL> (836)
http://selleckchem.com/products/idramantone.html

$$$$
Carsalam.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (837)
1564

>  <Formula> (837)
C8H5NO3

>  <MolWeight> (837)
163.1302

>  <Cat> (837)
S4555

>  <Name> (837)
Carsalam

>  <Synonyms> (837)
Carbonylsalicylamide

>  <Target> (837)
Anti-infection

>  <Form> (837)
free base

>  <CAS> (837)
2037-95-8

>  <URL> (837)
http://selleckchem.com/products/carsalam.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1565

>  <Formula> (838)
C12H18O2

>  <MolWeight> (838)
194.27012

>  <Cat> (838)
S4571

>  <Name> (838)
Hexylresorcinol

>  <Synonyms> (838)
4-Hexylresorcinol

>  <Target> (838)
Tyrosinase

>  <Form> (838)
free base

>  <CAS> (838)
136-77-6

>  <URL> (838)
http://selleckchem.com/products/hexylresorcinol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (839)
1568

>  <Formula> (839)
C9H5I2NO

>  <MolWeight> (839)
396.95104

>  <Cat> (839)
S4565

>  <Name> (839)
Diiodohydroxyquinoline

>  <Synonyms> (839)
Iodoquinol

>  <Target> (839)
Bacterial

>  <Form> (839)
free base

>  <CAS> (839)
83-73-8

>  <URL> (839)
http://selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (840)
1569

>  <Formula> (840)
C9H6ClNO

>  <MolWeight> (840)
179.60304

>  <Cat> (840)
S4559

>  <Name> (840)
Cloxiquine

>  <Synonyms> (840)
5-Chloro-8-quinolinol, Dermofungin

>  <Target> (840)
Fungal

>  <Form> (840)
free base

>  <CAS> (840)
130-16-5

>  <URL> (840)
http://selleckchem.com/products/cloxiquine.html

$$$$
S4553 Bronopol.cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (841)
1572

>  <Formula> (841)
C3H6BrNO4

>  <MolWeight> (841)
199.98804

>  <Cat> (841)
S4553

>  <Name> (841)
Bronopol

>  <Synonyms> (841)
N/A

>  <Target> (841)
Bacterial

>  <Form> (841)
free base

>  <CAS> (841)
52-51-7

>  <URL> (841)
http://selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (842)
1573

>  <Formula> (842)
C10H16O

>  <MolWeight> (842)
152.23344

>  <Cat> (842)
S4516

>  <Name> (842)
(+)-Camphor

>  <Synonyms> (842)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (842)
Fungal,TRP Channel

>  <Form> (842)
free base

>  <CAS> (842)
464-49-3

>  <URL> (842)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (843)
1574

>  <Formula> (843)
C16H15N2NaO6S2

>  <MolWeight> (843)
418.41987

>  <Cat> (843)
S4594

>  <Name> (843)
Cephalothin sodium

>  <Synonyms> (843)
Cefalotin sodium, Sodium cephalotin

>  <Target> (843)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (843)
sodium

>  <CAS> (843)
58-71-9

>  <URL> (843)
http://selleckchem.com/products/cephalothin.html

$$$$
Terpin (hydrate).cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (844)
1576

>  <Formula> (844)
C10H22O3

>  <MolWeight> (844)
190.27988

>  <Cat> (844)
S4577

>  <Name> (844)
Terpin hydrate

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <Form> (844)
free base

>  <CAS> (844)
2451-01-6

>  <URL> (844)
http://selleckchem.com/products/terpin-hydrate.html

$$$$
S4596 Cefixime.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (845)
1580

>  <Formula> (845)
C16H15N5O7S2

>  <MolWeight> (845)
453.4496

>  <Cat> (845)
S4596

>  <Name> (845)
Cefixime

>  <Synonyms> (845)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (845)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (845)
free base

>  <CAS> (845)
79350-37-1

>  <URL> (845)
http://selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1581

>  <Formula> (846)
C14H13N8NaO4S3

>  <MolWeight> (846)
476.48899

>  <Cat> (846)
S4595

>  <Name> (846)
Cefazolin Sodium

>  <Synonyms> (846)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (846)
Antibiotics,Bacterial

>  <Form> (846)
sodium

>  <CAS> (846)
27164-46-1

>  <URL> (846)
http://selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (847)
1582

>  <Formula> (847)
C9H6N2O3

>  <MolWeight> (847)
190.15554

>  <Cat> (847)
S4591

>  <Name> (847)
Nitroxoline

>  <Synonyms> (847)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (847)
Cathepsin B,Cysteine Protease

>  <Form> (847)
free base

>  <CAS> (847)
4008-48-4

>  <URL> (847)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (848)
1584

>  <Formula> (848)
C13H13N3O5S2

>  <MolWeight> (848)
355.38942

>  <Cat> (848)
S4585

>  <Name> (848)
Succinylsulfathiazole

>  <Synonyms> (848)
Succinylsulphathiazole

>  <Target> (848)
Antibiotics

>  <Form> (848)
free base

>  <CAS> (848)
116-43-8

>  <URL> (848)
http://selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (849)
1585

>  <Formula> (849)
C11H14O3

>  <MolWeight> (849)
194.22706

>  <Cat> (849)
S4584

>  <Name> (849)
Butylparaben

>  <Synonyms> (849)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (849)
Fungal

>  <Form> (849)
free base

>  <CAS> (849)
94-26-8

>  <URL> (849)
http://selleckchem.com/products/butylparaben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1587

>  <Formula> (850)
C13H12N2O3S

>  <MolWeight> (850)
276.31098

>  <Cat> (850)
S4576

>  <Name> (850)
Sulfabenzamide

>  <Synonyms> (850)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (850)
Bacterial

>  <Form> (850)
free base

>  <CAS> (850)
127-71-9

>  <URL> (850)
http://selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (851)
1588

>  <Formula> (851)
C16H15N4NaO8S

>  <MolWeight> (851)
446.36707

>  <Cat> (851)
S4620

>  <Name> (851)
Cefuroxime sodium

>  <Synonyms> (851)
N/A

>  <Target> (851)
¦Â-lactamase

>  <Form> (851)
sodium

>  <CAS> (851)
56238-63-2

>  <URL> (851)
http://selleckchem.com/products/cefuroxime-sodium.html

$$$$

csChFnd80/01142513072D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (852)
1590

>  <Formula> (852)
C20H28Cl3N3O3

>  <MolWeight> (852)
464.81362

>  <Cat> (852)
S4589

>  <Name> (852)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (852)
N/A

>  <Target> (852)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (852)
dihydrochloride dihydrate

>  <CAS> (852)
6398-98-7

>  <URL> (852)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1591

>  <Formula> (853)
C19H21N3O

>  <MolWeight> (853)
307.38954

>  <Cat> (853)
S4625

>  <Name> (853)
Alcaftadine

>  <Synonyms> (853)
Lastacaft, R89674

>  <Target> (853)
Histamine Receptor

>  <Form> (853)
free base

>  <CAS> (853)
147084-10-4

>  <URL> (853)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (854)
1592

>  <Formula> (854)
C8H7ClN2O2S

>  <MolWeight> (854)
230.67138

>  <Cat> (854)
S4630

>  <Name> (854)
Diazoxide

>  <Synonyms> (854)
Sch-6783, SRG-95213, Proglycem

>  <Target> (854)
ADC Cytotoxin,Potassium Channel

>  <Form> (854)
free base

>  <CAS> (854)
364-98-7

>  <URL> (854)
http://selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (855)
1593

>  <Formula> (855)
C23H21ClO3

>  <MolWeight> (855)
380.86404

>  <Cat> (855)
S4629

>  <Name> (855)
Chlorotrianisene

>  <Synonyms> (855)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (855)
Estrogen/progestogen Receptor

>  <Form> (855)
free base

>  <CAS> (855)
569-57-3

>  <URL> (855)
http://selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1594

>  <Formula> (856)
C23H20N2O3S

>  <MolWeight> (856)
404.4815

>  <Cat> (856)
S4628

>  <Name> (856)
(+/-)-Sulfinpyrazone

>  <Synonyms> (856)
G-28315, NSC 75925

>  <Target> (856)
COX

>  <Form> (856)
free base

>  <CAS> (856)
57-96-5

>  <URL> (856)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$

csChFnd80/01142513072D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5197    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (857)
1598

>  <Formula> (857)
C42H50Cl2N2O3

>  <MolWeight> (857)
701.764

>  <Cat> (857)
S4635

>  <Name> (857)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (857)
Periactin hydrochloride, Peritol

>  <Target> (857)
5-HT Receptor,SETD

>  <Form> (857)
hydrochloride sesquihydrate

>  <CAS> (857)
41354-29-4

>  <URL> (857)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4612 Dapson.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1599

>  <Formula> (858)
C12H12N2O2S

>  <MolWeight> (858)
248.30088

>  <Cat> (858)
S4612

>  <Name> (858)
Dapson

>  <Synonyms> (858)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (858)
Antibiotics

>  <Form> (858)
free base

>  <CAS> (858)
80-08-0

>  <URL> (858)
http://selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (859)
1600

>  <Formula> (859)
C16H13N3O3

>  <MolWeight> (859)
295.29272

>  <Cat> (859)
S4610

>  <Name> (859)
Mebendazole

>  <Synonyms> (859)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (859)
Parasite

>  <Form> (859)
free base

>  <CAS> (859)
31431-39-7

>  <URL> (859)
http://selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (860)
1601

>  <Formula> (860)
C18H20FN3O4R

>  <MolWeight> (860)
361.3675032

>  <Cat> (860)
S4604

>  <Name> (860)
Levofloxacin hydrate

>  <Synonyms> (860)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (860)
Topoisomerase

>  <Form> (860)
hydrate

>  <CAS> (860)
138199-71-0

>  <URL> (860)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1602

>  <Formula> (861)
C7H6O5

>  <MolWeight> (861)
170.11954

>  <Cat> (861)
S4603

>  <Name> (861)
Gallic acid

>  <Synonyms> (861)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (861)
ROS

>  <Form> (861)
free base

>  <CAS> (861)
149-91-7

>  <URL> (861)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (862)
1603

>  <Formula> (862)
C13H8F2O3

>  <MolWeight> (862)
250.1976264

>  <Cat> (862)
S4609

>  <Name> (862)
Diflunisal

>  <Synonyms> (862)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (862)
COX

>  <Form> (862)
free base

>  <CAS> (862)
22494-42-4

>  <URL> (862)
http://selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
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 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (863)
1606

>  <Formula> (863)
C19H18N2O4S

>  <MolWeight> (863)
370.42222

>  <Cat> (863)
S4656

>  <Name> (863)
Parecoxib

>  <Synonyms> (863)
SC-69124, Valus-P, Vorth-P

>  <Target> (863)
COX

>  <Form> (863)
free base

>  <CAS> (863)
198470-84-7

>  <URL> (863)
http://selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/01142513072D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1608

>  <Formula> (864)
C32H35ClN18O10S6

>  <MolWeight> (864)
1059.5779

>  <Cat> (864)
S4647

>  <Name> (864)
Cefmenoxime hydrochloride

>  <Synonyms> (864)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (864)
Antibiotics,Bacterial

>  <Form> (864)
hydrochloride

>  <CAS> (864)
75738-58-8

>  <URL> (864)
http://selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (865)
1613

>  <Formula> (865)
C21H28BrNO3

>  <MolWeight> (865)
422.35592

>  <Cat> (865)
S4623

>  <Name> (865)
Methylbenactyzine Bromide

>  <Synonyms> (865)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (865)
AChR

>  <Form> (865)
bromide

>  <CAS> (865)
3166-62-9

>  <URL> (865)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/01142513072D

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   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1614

>  <Formula> (866)
C17H16FN6O6P

>  <MolWeight> (866)
450.3177042

>  <Cat> (866)
S4641

>  <Name> (866)
Tedizolid Phosphate

>  <Synonyms> (866)
TR-701FA

>  <Target> (866)
Antibiotics

>  <Form> (866)
free base

>  <CAS> (866)
856867-55-5

>  <URL> (866)
http://selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (867)
1615

>  <Formula> (867)
C10H9N4NaO2S

>  <MolWeight> (867)
272.25883

>  <Cat> (867)
S4634

>  <Name> (867)
Sodium sulfadiazine

>  <Synonyms> (867)
Sulfadiazin-natrium

>  <Target> (867)
Bacterial

>  <Form> (867)
Sodium salt

>  <CAS> (867)
547-32-0

>  <URL> (867)
http://selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/01142513072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (868)
1616

>  <Formula> (868)
C2H5NO2

>  <MolWeight> (868)
75.0666

>  <Cat> (868)
S4602

>  <Name> (868)
Acetohydroxamic acid

>  <Synonyms> (868)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat,AHA

>  <Target> (868)
Bacterial

>  <Form> (868)
free base

>  <CAS> (868)
546-88-3

>  <URL> (868)
http://selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (869)
1617

>  <Formula> (869)
C12H7Cl3O2

>  <MolWeight> (869)
289.54178

>  <Cat> (869)
S4541

>  <Name> (869)
Triclosan

>  <Synonyms> (869)
Irgasan, Cloxifenolum

>  <Target> (869)
Bacterial

>  <Form> (869)
free base

>  <CAS> (869)
3380-34-5

>  <URL> (869)
http://selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (870)
1619

>  <Formula> (870)
C9H16O4

>  <MolWeight> (870)
188.22094

>  <Cat> (870)
S4550

>  <Name> (870)
Azelaic acid

>  <Synonyms> (870)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (870)
Bacterial

>  <Form> (870)
free base

>  <CAS> (870)
123-99-9

>  <URL> (870)
http://selleckchem.com/products/azelaic-acid.html

$$$$

csChFnd80/01142513072D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (871)
1626

>  <Formula> (871)
C20H29N2NaO11S

>  <MolWeight> (871)
528.50583

>  <Cat> (871)
S4666

>  <Name> (871)
Sivelestat sodium tetrahydrate

>  <Synonyms> (871)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (871)
Serine Protease

>  <Form> (871)
sodium salt

>  <CAS> (871)
201677-61-4

>  <URL> (871)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
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M  END
>  <Mol_ID> (872)
1632

>  <Formula> (872)
C18H15ClN2O2S

>  <MolWeight> (872)
358.8419

>  <Cat> (872)
S4651

>  <Name> (872)
Etoricoxib

>  <Synonyms> (872)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (872)
COX

>  <Form> (872)
free base

>  <CAS> (872)
202409-33-4

>  <URL> (872)
http://selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/01142513072D

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 21 26  1  0  0  0  0
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  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (873)
1634

>  <Formula> (873)
C32H44O7

>  <MolWeight> (873)
540.68756

>  <Cat> (873)
S4646

>  <Name> (873)
Ciclesonide

>  <Synonyms> (873)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (873)
COVID-19,Glucocorticoid Receptor

>  <Form> (873)
free base

>  <CAS> (873)
126544-47-6

>  <URL> (873)
http://selleckchem.com/products/ciclesonide.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/01142513072D

 48 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (874)
1636

>  <Formula> (874)
C22H34N6O16S4

>  <MolWeight> (874)
766.79596

>  <Cat> (874)
S4515

>  <Name> (874)
Ademetionine disulfate tosylate

>  <Synonyms> (874)
N/A

>  <Target> (874)
Anti-infection

>  <Form> (874)
disulfate tosylate

>  <CAS> (874)
97540-22-2

>  <URL> (874)
http://selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (875)
1637

>  <Formula> (875)
C15H18O3

>  <MolWeight> (875)
246.30162

>  <Cat> (875)
S4682

>  <Name> (875)
Loxoprofen

>  <Synonyms> (875)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (875)
Immunology & Inflammation related

>  <Form> (875)
free base

>  <CAS> (875)
68767-14-6

>  <URL> (875)
http://selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1638

>  <Formula> (876)
C18H20N3NaO3S

>  <MolWeight> (876)
381.42447

>  <Cat> (876)
S4665

>  <Name> (876)
Rabeprazole sodium

>  <Synonyms> (876)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (876)
Proton Pump

>  <Form> (876)
sodium salt

>  <CAS> (876)
117976-90-6

>  <URL> (876)
https://www.selleckchem.com/products/rabeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/01142513072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1639

>  <Formula> (877)
C31H47NaO6

>  <MolWeight> (877)
538.69105

>  <Cat> (877)
S4663

>  <Name> (877)
Fusidate Sodium

>  <Synonyms> (877)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (877)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (877)
sodium salt

>  <CAS> (877)
751-94-0

>  <URL> (877)
http://selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (878)
1640

>  <Formula> (878)
C9H5ClINO

>  <MolWeight> (878)
305.49957

>  <Cat> (878)
S4601

>  <Name> (878)
Clioquinol

>  <Synonyms> (878)
Iodochlorhydroxyquin, Chinoform

>  <Target> (878)
Fungal

>  <Form> (878)
free base

>  <CAS> (878)
130-26-7

>  <URL> (878)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (879)
1641

>  <Formula> (879)
C14H9ClF3NO2

>  <MolWeight> (879)
315.6749696

>  <Cat> (879)
S4685

>  <Name> (879)
Efavirenz

>  <Synonyms> (879)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (879)
Reverse Transcriptase

>  <Form> (879)
free base

>  <CAS> (879)
154598-52-4

>  <URL> (879)
http://selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (880)
1642

>  <Formula> (880)
C20H23ClN2O5

>  <MolWeight> (880)
406.86002

>  <Cat> (880)
S4696

>  <Name> (880)
CarbinoxaMine Maleate

>  <Synonyms> (880)
N/A

>  <Target> (880)
Histamine Receptor

>  <Form> (880)
maleate

>  <CAS> (880)
3505-38-2

>  <URL> (880)
http://selleckchem.com/products/carbinoxamine-maleate.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/01142513072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (881)
1644

>  <Formula> (881)
C14H23ClN2O

>  <MolWeight> (881)
270.79822

>  <Cat> (881)
S4667

>  <Name> (881)
Lidocaine hydrochloride

>  <Synonyms> (881)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (881)
EGFR

>  <Form> (881)
hydrochloride

>  <CAS> (881)
73-78-9

>  <URL> (881)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
Atazanavir.cdx
csChFnd80/01142513072D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (882)
1649

>  <Formula> (882)
C38H52N6O7

>  <MolWeight> (882)
704.85548

>  <Cat> (882)
S4662

>  <Name> (882)
Atazanavir

>  <Synonyms> (882)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (882)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (882)
free base

>  <CAS> (882)
198904-31-3

>  <URL> (882)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
Tazobactam.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5443    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7214    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    5.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    5.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  4 11  2  0  0  0  0
  4 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  6  0  0  0
  7 19  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (883)
1651

>  <Formula> (883)
C10H12N4O5S

>  <MolWeight> (883)
300.29108

>  <Cat> (883)
S3077

>  <Name> (883)
Tazobactam

>  <Synonyms> (883)
Tazobactam acid, Tazobactamum

>  <Target> (883)
Selection Antibiotics for Transfected Cell,¦Â-lactamase

>  <Form> (883)
free base

>  <CAS> (883)
89786-04-9

>  <URL> (883)
http://selleckchem.com/products/tazobactam.html

$$$$
S4686 Escin.cdx
csChFnd80/01142513072D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1000   12.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000   11.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   10.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1073    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1073    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3198    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7446    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7446    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (884)
1653

>  <Formula> (884)
C55H86O24

>  <MolWeight> (884)
1131.25694

>  <Cat> (884)
S4690

>  <Name> (884)
Escin

>  <Synonyms> (884)
Aescin

>  <Target> (884)
Immunology & Inflammation related

>  <Form> (884)
free base

>  <CAS> (884)
6805-41-0

>  <URL> (884)
http://selleckchem.com/products/escin.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (885)
1655

>  <Formula> (885)
C26H28N2

>  <MolWeight> (885)
368.51392

>  <Cat> (885)
S4727

>  <Name> (885)
Cinnarizine

>  <Synonyms> (885)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (885)
Calcium Channel

>  <Form> (885)
free base

>  <CAS> (885)
298-57-7

>  <URL> (885)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (886)
1656

>  <Formula> (886)
C34H24N6Na4O14S4

>  <MolWeight> (886)
960.80524

>  <Cat> (886)
S4716

>  <Name> (886)
Evans Blue

>  <Synonyms> (886)
Direct Blue 53,C.I.23860

>  <Target> (886)
GluR

>  <Form> (886)
sodium salt

>  <CAS> (886)
314-13-6

>  <URL> (886)
http://selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/01142513072D

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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1657

>  <Formula> (887)
C9H6O4

>  <MolWeight> (887)
178.14154

>  <Cat> (887)
S4711

>  <Name> (887)
Esculetin

>  <Synonyms> (887)
Cichorigenin, Aesculetin

>  <Target> (887)
Lipoxygenase

>  <Form> (887)
free base

>  <CAS> (887)
305-01-1

>  <URL> (887)
http://selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (888)
1658

>  <Formula> (888)
C10H7NO3

>  <MolWeight> (888)
189.16748

>  <Cat> (888)
S4719

>  <Name> (888)
Kynurenic acid

>  <Synonyms> (888)
Quinurenic acid, Kynurenate

>  <Target> (888)
NMDAR

>  <Form> (888)
free base

>  <CAS> (888)
492-27-3

>  <URL> (888)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/01142513072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (889)
1659

>  <Formula> (889)
C17H14N2

>  <MolWeight> (889)
246.30646

>  <Cat> (889)
S4728

>  <Name> (889)
3,3'-Diindolylmethane

>  <Synonyms> (889)
DIM

>  <Target> (889)
Androgen Receptor

>  <Form> (889)
free base

>  <CAS> (889)
1968-05-4

>  <URL> (889)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/01142513072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1662

>  <Formula> (890)
C18H37NO2

>  <MolWeight> (890)
299.49188

>  <Cat> (890)
S4708

>  <Name> (890)
Palmitoylethanolamide

>  <Synonyms> (890)
Palmidrol|N-palmitoylethanolamine

>  <Target> (890)
PPAR

>  <Form> (890)
free base

>  <CAS> (890)
544-31-0

>  <URL> (890)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (891)
1664

>  <Formula> (891)
C10H20O

>  <MolWeight> (891)
156.2652

>  <Cat> (891)
S4714

>  <Name> (891)
(-)-Menthol

>  <Synonyms> (891)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (891)
TRP Channel

>  <Form> (891)
free base

>  <CAS> (891)
2216-51-5

>  <URL> (891)
http://selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (892)
1665

>  <Formula> (892)
C23H30O3

>  <MolWeight> (892)
354.4825

>  <Cat> (892)
S4699

>  <Name> (892)
Etretinate

>  <Synonyms> (892)
Tegison, Ethyl etrinoate, Retinoid, Etretinato,Ro 10-9359

>  <Target> (892)
Retinoid Receptor

>  <Form> (892)
free base

>  <CAS> (892)
54350-48-0

>  <URL> (892)
http://selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (893)
1666

>  <Formula> (893)
C12H24O2

>  <MolWeight> (893)
200.31776

>  <Cat> (893)
S4726

>  <Name> (893)
Lauric Acid

>  <Synonyms> (893)
dodecanoic acid, N-Dodecanoic acid, Dodecylic acid

>  <Target> (893)
Anti-infection

>  <Form> (893)
free base

>  <CAS> (893)
143-07-7

>  <URL> (893)
http://selleckchem.com/products/lauric-acid.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1669

>  <Formula> (894)
C6H12O5

>  <MolWeight> (894)
164.15648

>  <Cat> (894)
S4701

>  <Name> (894)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (894)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (894)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (894)
free base

>  <CAS> (894)
154-17-6

>  <URL> (894)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (895)
1671

>  <Formula> (895)
C15H14O6

>  <MolWeight> (895)
290.26806

>  <Cat> (895)
S4723

>  <Name> (895)
(-)Epicatechin

>  <Synonyms> (895)
L-Epicatechin, (-)-Epicatechol

>  <Target> (895)
Antioxidant

>  <Form> (895)
free base

>  <CAS> (895)
490-46-0

>  <URL> (895)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1672

>  <Formula> (896)
C21H26ClN3OS

>  <MolWeight> (896)
403.96864

>  <Cat> (896)
S4731

>  <Name> (896)
Perphenazine

>  <Synonyms> (896)
Perphenazin, Trilafon, Etaperazine

>  <Target> (896)
Dopamine Receptor

>  <Form> (896)
free base

>  <CAS> (896)
58-39-9

>  <URL> (896)
http://selleckchem.com/products/perphenazine.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/01142513072D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1676

>  <Formula> (897)
C36H30O16

>  <MolWeight> (897)
718.6138

>  <Cat> (897)
S4735

>  <Name> (897)
Salvianolic acid B

>  <Synonyms> (897)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (897)
Sirtuin

>  <Form> (897)
free base

>  <CAS> (897)
121521-90-2

>  <URL> (897)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/01142513072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
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  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (898)
1677

>  <Formula> (898)
C16H20Cl2FN3O2

>  <MolWeight> (898)
376.2533032

>  <Cat> (898)
S4734

>  <Name> (898)
Retigabine 2HCl

>  <Synonyms> (898)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (898)
Potassium Channel

>  <Form> (898)
dihydrochloride

>  <CAS> (898)
150812-13-8

>  <URL> (898)
http://selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (899)
1678

>  <Formula> (899)
C16H18FN3O2

>  <MolWeight> (899)
303.3314232

>  <Cat> (899)
S4733

>  <Name> (899)
Retigabine

>  <Synonyms> (899)
D-23129, N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid

>  <Target> (899)
Potassium Channel

>  <Form> (899)
free base

>  <CAS> (899)
150812-12-7

>  <URL> (899)
http://selleckchem.com/products/retigabine.html

$$$$
S4736 Trapidil.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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  7  8  1  0  0  0  0
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  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1679

>  <Formula> (900)
C10H15N5

>  <MolWeight> (900)
205.2596

>  <Cat> (900)
S4736

>  <Name> (900)
Trapidil

>  <Synonyms> (900)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (900)
PDGFR

>  <Form> (900)
free base

>  <CAS> (900)
15421-84-8

>  <URL> (900)
http://selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/01142513072D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (901)
1680

>  <Formula> (901)
C27H39NO3

>  <MolWeight> (901)
425.60346

>  <Cat> (901)
S4747

>  <Name> (901)
Jervine

>  <Synonyms> (901)
11-Ketocyclopamine

>  <Target> (901)
Hedgehog/Smoothened

>  <Form> (901)
free base

>  <CAS> (901)
469-59-0

>  <URL> (901)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (902)
1681

>  <Formula> (902)
C30H52O3

>  <MolWeight> (902)
460.73208

>  <Cat> (902)
S4746

>  <Name> (902)
(20S)-Protopanaxadiol

>  <Synonyms> (902)
20-Epiprotopanaxadiol

>  <Target> (902)
P-gp

>  <Form> (902)
free base

>  <CAS> (902)
30636-90-9

>  <URL> (902)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/01142513072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (903)
1684

>  <Formula> (903)
C11H6O3

>  <MolWeight> (903)
186.16354

>  <Cat> (903)
S4737

>  <Name> (903)
Psoralen

>  <Synonyms> (903)
Psoralene, Ficusin, Furocoumarin

>  <Target> (903)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (903)
free base

>  <CAS> (903)
66-97-7

>  <URL> (903)
http://selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (904)
1687

>  <Formula> (904)
C16H12O5

>  <MolWeight> (904)
284.26348

>  <Cat> (904)
S4743

>  <Name> (904)
Wogonin

>  <Synonyms> (904)
Vogonin

>  <Target> (904)
CDK,Transferase

>  <Form> (904)
free base

>  <CAS> (904)
632-85-9

>  <URL> (904)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (905)
1688

>  <Formula> (905)
C8H11N2NaO4S

>  <MolWeight> (905)
254.23871

>  <Cat> (905)
S4750

>  <Name> (905)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (905)
N/A

>  <Target> (905)
Antibiotics,Autophagy,Bacterial

>  <Form> (905)
sodium salt hyd

>  <CAS> (905)
6209-17-2

>  <URL> (905)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (906)
1691

>  <Formula> (906)
C21H30O4

>  <MolWeight> (906)
346.4605

>  <Cat> (906)
S4752

>  <Name> (906)
Corticosterone (NSC-9705)

>  <Synonyms> (906)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (906)
Glucocorticoid Receptor

>  <Form> (906)
free base

>  <CAS> (906)
50-22-6

>  <URL> (906)
http://selleckchem.com/products/corticosterone.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/01142513072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (907)
1694

>  <Formula> (907)
C8H15NOR2

>  <MolWeight> (907)
141.2108

>  <Cat> (907)
S4678

>  <Name> (907)
Povidone iodine

>  <Synonyms> (907)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (907)
Anti-infection,Hydrotropic Agents

>  <Form> (907)
free base

>  <CAS> (907)
25655-41-8

>  <URL> (907)
http://selleckchem.com/products/povidone-iodine.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/01142513072D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (908)
1695

>  <Formula> (908)
C28H30N2O8

>  <MolWeight> (908)
522.5464

>  <Cat> (908)
S3186

>  <Name> (908)
Azatadine dimaleate

>  <Synonyms> (908)
SCH10649,Azatadine Maleate

>  <Target> (908)
Histamine Receptor

>  <Form> (908)
Dimaleate

>  <CAS> (908)
3978-86-7

>  <URL> (908)
http://selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (909)
1696

>  <Formula> (909)
C15H16ClN3O5S

>  <MolWeight> (909)
385.82264

>  <Cat> (909)
S1499

>  <Name> (909)
Cefaclor

>  <Synonyms> (909)
Cefachlor, Cefaclorum

>  <Target> (909)
Antibiotics

>  <Form> (909)
monohydrate

>  <CAS> (909)
70356-03-5

>  <URL> (909)
http://selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (910)
1697

>  <Formula> (910)
C30H44O7

>  <MolWeight> (910)
516.66616

>  <Cat> (910)
S4753

>  <Name> (910)
Ganoderic acid A

>  <Synonyms> (910)
N/A

>  <Target> (910)
Immunology & Inflammation related

>  <Form> (910)
free base

>  <CAS> (910)
81907-62-2

>  <URL> (910)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (911)
1698

>  <Formula> (911)
C10H12N2O4

>  <MolWeight> (911)
224.21328

>  <Cat> (911)
S1398

>  <Name> (911)
Stavudine (d4T)

>  <Synonyms> (911)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (911)
Reverse Transcriptase

>  <Form> (911)
free base

>  <CAS> (911)
3056-17-5

>  <URL> (911)
http://selleckchem.com/products/Stavudine.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (912)
1700

>  <Formula> (912)
C29H36O6

>  <MolWeight> (912)
480.59254

>  <Cat> (912)
S3608

>  <Name> (912)
Demethylzeylasteral (T-96)

>  <Synonyms> (912)
N/A

>  <Target> (912)
Immunology & Inflammation related

>  <Form> (912)
free base

>  <CAS> (912)
107316-88-1

>  <URL> (912)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/01142513072D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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 17 22  2  0  0  0  0
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 22 26  1  0  0  0  0
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 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
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 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
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 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (913)
1701

>  <Formula> (913)
C37H42Cl2N2O6

>  <MolWeight> (913)
681.64518

>  <Cat> (913)
S3609

>  <Name> (913)
Berbamine dihydrochloride

>  <Synonyms> (913)
BA, BBM

>  <Target> (913)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (913)
dihydrochloride

>  <CAS> (913)
6078-17-7

>  <URL> (913)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (914)
1702

>  <Formula> (914)
C18H16O8

>  <MolWeight> (914)
360.31484

>  <Cat> (914)
S3612

>  <Name> (914)
Rosmarinic acid

>  <Synonyms> (914)
Rosemary acid

>  <Target> (914)
Complement System,I¦ÊB/IKK

>  <Form> (914)
free base

>  <CAS> (914)
20283-92-5

>  <URL> (914)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/01142513072D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    5.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9908    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6598    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   10.1995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3847    8.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3842    8.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2031    6.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    3.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    9.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4317   11.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434    8.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6043    7.5478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3606    9.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4546    5.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2192    3.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    1.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   10.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    8.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6043    6.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8012    8.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093    4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    3.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8260    9.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9915    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9027    5.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012    9.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   10.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    5.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8794    4.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7634    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    9.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5353    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    3.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    8.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2435   10.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    2.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7686    2.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341    7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7106    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0225    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    6.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  6  0  0  0
 19 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
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 25 34  1  0  0  0  0
 35 29  1  1  0  0  0
 30 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 45 37  1  1  0  0  0
 40 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  1  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  6  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 54 56  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  1  0  0  0
M  END
>  <Mol_ID> (915)
1703

>  <Formula> (915)
C45H76N2O15

>  <MolWeight> (915)
885.08934

>  <Cat> (915)
S3618

>  <Name> (915)
Acetylspiramycin (ASPM)

>  <Synonyms> (915)
Spiramycin II, Foromacidin B

>  <Target> (915)
Anti-infection

>  <Form> (915)
free base

>  <CAS> (915)
24916-51-6

>  <URL> (915)
http://selleckchem.com/products/acetylspiramycin.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (916)
1705

>  <Formula> (916)
C7H5ClO3

>  <MolWeight> (916)
172.5658

>  <Cat> (916)
S3691

>  <Name> (916)
4-Chlorosalicylic acid

>  <Synonyms> (916)
4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid

>  <Target> (916)
Tyrosinase

>  <Form> (916)
free base

>  <CAS> (916)
5106-98-9

>  <URL> (916)
http://selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (917)
1708

>  <Formula> (917)
C7H11ClN2O2S

>  <MolWeight> (917)
222.69244

>  <Cat> (917)
S3697

>  <Name> (917)
Mafenide hydrochloride

>  <Synonyms> (917)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (917)
Carbonic Anhydrase

>  <Form> (917)
hydrochloride

>  <CAS> (917)
138-37-4

>  <URL> (917)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (918)
1709

>  <Formula> (918)
C19H22ClN

>  <MolWeight> (918)
299.83768

>  <Cat> (918)
S3698

>  <Name> (918)
Nortriptyline hydrochloride

>  <Synonyms> (918)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (918)
Autophagy

>  <Form> (918)
hydrochloride

>  <CAS> (918)
894-71-3

>  <URL> (918)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/01142513072D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (919)
1712

>  <Formula> (919)
CH4N2O

>  <MolWeight> (919)
60.05526

>  <Cat> (919)
S3687

>  <Name> (919)
Urea

>  <Synonyms> (919)
Carbonyldiamide, Ureophil

>  <Target> (919)
Others

>  <Form> (919)
free base

>  <CAS> (919)
57-13-6

>  <URL> (919)
http://selleckchem.com/products/urea.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (920)
1714

>  <Formula> (920)
C15H10O3

>  <MolWeight> (920)
238.2381

>  <Cat> (920)
S3634

>  <Name> (920)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (920)
N/A

>  <Target> (920)
GABA Receptor

>  <Form> (920)
free base

>  <CAS> (920)
6665-83-4

>  <URL> (920)
http://selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/01142513072D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  1  0  0  0
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 23 29  1  0  0  0  0
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 29 34  1  0  0  0  0
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 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (921)
1715

>  <Formula> (921)
C48H78O19

>  <MolWeight> (921)
959.12152

>  <Cat> (921)
S3616

>  <Name> (921)
Asiaticoside

>  <Synonyms> (921)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (921)
ROS

>  <Form> (921)
free base

>  <CAS> (921)
16830-15-2

>  <URL> (921)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (922)
1716

>  <Formula> (922)
C30H52O4

>  <MolWeight> (922)
476.73148

>  <Cat> (922)
S3617

>  <Name> (922)
(20S)-Protopanaxatriol

>  <Synonyms> (922)
g-PPT, 20(S)-APPT

>  <Target> (922)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (922)
free base

>  <CAS> (922)
34080-08-5

>  <URL> (922)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1717

>  <Formula> (923)
C5H12N2S2

>  <MolWeight> (923)
164.29218

>  <Cat> (923)
S3633

>  <Name> (923)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (923)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (923)
NF-¦ÊB

>  <Form> (923)
ammonium salt

>  <CAS> (923)
5108-96-3

>  <URL> (923)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/01142513072D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1434    7.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0720   12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
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 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
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 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
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 16  5  1  0  0  0  0
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 17  6  1  0  0  0  0
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 18  7  1  0  0  0  0
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 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (924)
1718

>  <Formula> (924)
C42H68N2O16

>  <MolWeight> (924)
856.99312

>  <Cat> (924)
S3622

>  <Name> (924)
Diammonium Glycyrrhizinate

>  <Synonyms> (924)
N/A

>  <Target> (924)
Immunology & Inflammation related

>  <Form> (924)
ammonium salt

>  <CAS> (924)
79165-06-3

>  <URL> (924)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (925)
1720

>  <Formula> (925)
C11H10O4

>  <MolWeight> (925)
206.1947

>  <Cat> (925)
S3613

>  <Name> (925)
Scoparone

>  <Synonyms> (925)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (925)
Others

>  <Form> (925)
free base

>  <CAS> (925)
120-08-1

>  <URL> (925)
http://selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (926)
1721

>  <Formula> (926)
C15H18O2

>  <MolWeight> (926)
230.30222

>  <Cat> (926)
S3615

>  <Name> (926)
Dehydrocostus Lactone

>  <Synonyms> (926)
N/A

>  <Target> (926)
I¦ÊB/IKK

>  <Form> (926)
free base

>  <CAS> (926)
477-43-0

>  <URL> (926)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1723

>  <Formula> (927)
C9H10O4

>  <MolWeight> (927)
182.1733

>  <Cat> (927)
S3630

>  <Name> (927)
Methyl Vanillate

>  <Synonyms> (927)
N/A

>  <Target> (927)
Wnt/beta-catenin

>  <Form> (927)
free base

>  <CAS> (927)
3943-74-6

>  <URL> (927)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1724

>  <Formula> (928)
C10H13N5O3

>  <MolWeight> (928)
251.24192

>  <Cat> (928)
S3610

>  <Name> (928)
Cordycepin

>  <Synonyms> (928)
3'-Deoxyadenosine

>  <Target> (928)
MMP

>  <Form> (928)
free base

>  <CAS> (928)
73-03-0

>  <URL> (928)
http://selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (929)
1725

>  <Formula> (929)
C17H19FN2O7S

>  <MolWeight> (929)
414.4053632

>  <Cat> (929)
S3621

>  <Name> (929)
Pazufloxacin mesylate

>  <Synonyms> (929)
T-3762, Pazucross

>  <Target> (929)
Bacterial

>  <Form> (929)
methanesulfonate

>  <CAS> (929)
163680-77-1

>  <URL> (929)
http://selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (930)
1726

>  <Formula> (930)
C7H5NO4

>  <MolWeight> (930)
167.1189

>  <Cat> (930)
S3624

>  <Name> (930)
Quinolinic acid

>  <Synonyms> (930)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (930)
NMDAR

>  <Form> (930)
free base

>  <CAS> (930)
89-00-9

>  <URL> (930)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/01142513072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (931)
1730

>  <Formula> (931)
C8H18ClNO2

>  <MolWeight> (931)
195.68702

>  <Cat> (931)
S3684

>  <Name> (931)
Methacholine chloride

>  <Synonyms> (931)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (931)
AChR

>  <Form> (931)
chloride

>  <CAS> (931)
62-51-1

>  <URL> (931)
http://selleckchem.com/products/methacholine-chloride.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (932)
1733

>  <Formula> (932)
C7H10N3NaO6S

>  <MolWeight> (932)
287.22557

>  <Cat> (932)
S3732

>  <Name> (932)
Avibactam sodium

>  <Synonyms> (932)
AVE-1330A, NXL104

>  <Target> (932)
¦Â-lactamase

>  <Form> (932)
sodium salt

>  <CAS> (932)
1192491-61-4

>  <URL> (932)
http://selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/01142513072D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (933)
1734

>  <Formula> (933)
C40H67NO14

>  <MolWeight> (933)
785.95828

>  <Cat> (933)
S3645

>  <Name> (933)
Kitasamycin

>  <Synonyms> (933)
leucomycin

>  <Target> (933)
Antibiotics

>  <Form> (933)
free base

>  <CAS> (933)
1392-21-8

>  <URL> (933)
http://selleckchem.com/products/kitasamycin.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (934)
1735

>  <Formula> (934)
C9H6O3

>  <MolWeight> (934)
162.14214

>  <Cat> (934)
S3675

>  <Name> (934)
Umbelliferone

>  <Synonyms> (934)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (934)
Immunology & Inflammation related

>  <Form> (934)
free base

>  <CAS> (934)
93-35-6

>  <URL> (934)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (935)
1736

>  <Formula> (935)
C9H9N3O2

>  <MolWeight> (935)
191.18666

>  <Cat> (935)
S3676

>  <Name> (935)
Carbendazim

>  <Synonyms> (935)
Mercarzole, Carbendazole

>  <Target> (935)
Fungal

>  <Form> (935)
free base

>  <CAS> (935)
10605-21-7

>  <URL> (935)
http://selleckchem.com/products/carbendazim.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/01142513072D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (936)
1740

>  <Formula> (936)
C30H49N9O9

>  <MolWeight> (936)
679.76496

>  <Cat> (936)
S3668

>  <Name> (936)
Thymopentin

>  <Synonyms> (936)
TP5

>  <Target> (936)
Immunology & Inflammation related

>  <Form> (936)
free base

>  <CAS> (936)
69558-55-0

>  <URL> (936)
http://selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/01142513072D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8523    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9521    7.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2388    8.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685    9.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    8.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255   10.1343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4021    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    3.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7051    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    1.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 10 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  6  0  0  0
 27 28  1  0  0  0  0
  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (937)
1741

>  <Formula> (937)
C18H16N6Na2O8S3

>  <MolWeight> (937)
586.52958

>  <Cat> (937)
S3672

>  <Name> (937)
Cefonicid sodium

>  <Synonyms> (937)
Monocid sodium

>  <Target> (937)
Antibiotics,Bacterial

>  <Form> (937)
disodium salt

>  <CAS> (937)
61270-78-8

>  <URL> (937)
http://selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (938)
1743

>  <Formula> (938)
C14H18O4

>  <MolWeight> (938)
250.29032

>  <Cat> (938)
S3665

>  <Name> (938)
Trolox

>  <Synonyms> (938)
N/A

>  <Target> (938)
Vitamin

>  <Form> (938)
free base

>  <CAS> (938)
53188-07-1

>  <URL> (938)
http://selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (939)
1744

>  <Formula> (939)
C19H22ClNO

>  <MolWeight> (939)
315.83708

>  <Cat> (939)
S3120

>  <Name> (939)
Doxepin HCl

>  <Synonyms> (939)
N/A

>  <Target> (939)
Histamine Receptor

>  <Form> (939)
hydrochloride

>  <CAS> (939)
1229-29-4

>  <URL> (939)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1747

>  <Formula> (940)
C5H4N4O2

>  <MolWeight> (940)
152.11086

>  <Cat> (940)
S3693

>  <Name> (940)
2,6-Dihydroxypurine

>  <Synonyms> (940)
Xanthine, Isoxanthine

>  <Target> (940)
Others

>  <Form> (940)
free base

>  <CAS> (940)
69-89-6

>  <URL> (940)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (941)
1748

>  <Formula> (941)
C4H6N4O

>  <MolWeight> (941)
126.11664

>  <Cat> (941)
S3688

>  <Name> (941)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (941)
DAHP

>  <Target> (941)
GTPCH

>  <Form> (941)
free base

>  <CAS> (941)
56-06-4

>  <URL> (941)
http://selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (942)
1749

>  <Formula> (942)
C37H53NO8

>  <MolWeight> (942)
639.81862

>  <Cat> (942)
S3713

>  <Name> (942)
Moxidectin

>  <Synonyms> (942)
Milbemycin B

>  <Target> (942)
Parasite

>  <Form> (942)
free base

>  <CAS> (942)
113507-06-5

>  <URL> (942)
http://selleckchem.com/products/moxidectin.html

$$$$
S3726 Selexipag.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (943)
1752

>  <Formula> (943)
C26H32N4O4S

>  <MolWeight> (943)
496.62168

>  <Cat> (943)
S3726

>  <Name> (943)
Selexipag

>  <Synonyms> (943)
NS-304, ACT-293987

>  <Target> (943)
Prostaglandin Receptor

>  <Form> (943)
free base

>  <CAS> (943)
475086-01-2

>  <URL> (943)
http://selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/01142513072D

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 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (944)
1753

>  <Formula> (944)
C38H50N6O9S

>  <MolWeight> (944)
766.9034

>  <Cat> (944)
S3728

>  <Name> (944)
Grazoprevir

>  <Synonyms> (944)
MK5172

>  <Target> (944)
HCV Protease

>  <Form> (944)
free base

>  <CAS> (944)
1350514-68-9

>  <URL> (944)
http://selleckchem.com/products/grazoprevir.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/01142513072D

 41 44  0  0  0  0  0  0  0  0999 V2000
   14.8107   10.8966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8648   11.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5327    6.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7515    6.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5199    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9575    5.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0551    8.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7259    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0064    6.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9447    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487    8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    4.6553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2704    4.6681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1335    8.8330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 38 39  1  0  0  0  0
 16 40  1  1  0  0  0
 36 41  1  0  0  0  0
M  END
>  <Mol_ID> (945)
1757

>  <Formula> (945)
C22H24N6O9S3

>  <MolWeight> (945)
612.65576

>  <Cat> (945)
S3637

>  <Name> (945)
Cefpirome sulfate

>  <Synonyms> (945)
HR-810 sulfate

>  <Target> (945)
Bacterial

>  <Form> (945)
sulfate

>  <CAS> (945)
98753-19-6

>  <URL> (945)
http://selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.3296    0.1302    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7586    3.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    5.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    4.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3688    4.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3607    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1834    0.1957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3708    2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (946)
1758

>  <Formula> (946)
C19H17N6NaO6S2

>  <MolWeight> (946)
512.49465

>  <Cat> (946)
S3638

>  <Name> (946)
Cefamandole nafate

>  <Synonyms> (946)
N/A

>  <Target> (946)
Bacterial

>  <Form> (946)
sodium salt

>  <CAS> (946)
42540-40-9

>  <URL> (946)
http://selleckchem.com/products/cefamandole-nafate.html

$$$$
S3641 Osalmid.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (947)
1760

>  <Formula> (947)
C13H11NO3

>  <MolWeight> (947)
229.23134

>  <Cat> (947)
S3641

>  <Name> (947)
Osalmid

>  <Synonyms> (947)
N/A

>  <Target> (947)
DNA/RNA Synthesis,RNR

>  <Form> (947)
free base

>  <CAS> (947)
526-18-1

>  <URL> (947)
http://selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (948)
1761

>  <Formula> (948)
C11H12N4O3S

>  <MolWeight> (948)
280.30298

>  <Cat> (948)
S3644

>  <Name> (948)
Sulfamonomethoxine

>  <Synonyms> (948)
N/A

>  <Target> (948)
Bacterial

>  <Form> (948)
free base

>  <CAS> (948)
1220-83-3

>  <URL> (948)
http://selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/01142513072D

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    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (949)
1763

>  <Formula> (949)
C16H14N2O4

>  <MolWeight> (949)
298.29336

>  <Cat> (949)
S3648

>  <Name> (949)
Amlexanox (AA-673)

>  <Synonyms> (949)
CHX-3673, Amoxanox

>  <Target> (949)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (949)
free base

>  <CAS> (949)
68302-57-8

>  <URL> (949)
http://selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (950)
1764

>  <Formula> (950)
C4H6N4O

>  <MolWeight> (950)
126.11664

>  <Cat> (950)
S3651

>  <Name> (950)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (950)
N/A

>  <Target> (950)
Others

>  <Form> (950)
free base

>  <CAS> (950)
360-97-4

>  <URL> (950)
http://selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (951)
1765

>  <Formula> (951)
C44H49Cl2NO7

>  <MolWeight> (951)
774.76836

>  <Cat> (951)
S3727

>  <Name> (951)
Vilanterol Trifenate

>  <Synonyms> (951)
GW642444M Trifenate

>  <Target> (951)
Adrenergic Receptor

>  <Form> (951)
trifenatate

>  <CAS> (951)
503070-58-4

>  <URL> (951)
http://selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/01142513072D

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    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (952)
1766

>  <Formula> (952)
C19H28Cl2N6O6S2

>  <MolWeight> (952)
571.49822

>  <Cat> (952)
S3655

>  <Name> (952)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (952)
N/A

>  <Target> (952)
Bacterial

>  <Form> (952)
dihydrochloride hydrate

>  <CAS> (952)
123171-59-5

>  <URL> (952)
http://selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1770

>  <Formula> (953)
C23H31FO6

>  <MolWeight> (953)
422.4870432

>  <Cat> (953)
S3659

>  <Name> (953)
Fludrocortisone acetate

>  <Synonyms> (953)
9¦Á-fluorocortisol acetate

>  <Target> (953)
Others

>  <Form> (953)
free base

>  <CAS> (953)
514-36-3

>  <URL> (953)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/01142513072D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1773

>  <Formula> (954)
C4H14Cl2N2S2

>  <MolWeight> (954)
225.20336

>  <Cat> (954)
S3695

>  <Name> (954)
Cystamine dihydrochloride

>  <Synonyms> (954)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride, 2,2'-Dithiobisethanamine dihydrochloride

>  <Target> (954)
Anti-infection

>  <Form> (954)
dihydrochloride

>  <CAS> (954)
56-17-7

>  <URL> (954)
http://selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/01142513072D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (955)
1776

>  <Formula> (955)
C19H18CaN2O9

>  <MolWeight> (955)
458.43222

>  <Cat> (955)
S3711

>  <Name> (955)
Carbasalate Calcium

>  <Synonyms> (955)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (955)
Anti-infection

>  <Form> (955)
calcium salt

>  <CAS> (955)
5749-67-7

>  <URL> (955)
http://selleckchem.com/products/carbasalate-calcium.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1778

>  <Formula> (956)
C4H7Cl3O

>  <MolWeight> (956)
177.45678

>  <Cat> (956)
S3705

>  <Name> (956)
Chlorobutanol

>  <Synonyms> (956)
Chlorbutol, Chloreton, Chloretone, Chlortran

>  <Target> (956)
Fungal

>  <Form> (956)
free base

>  <CAS> (956)
57-15-8

>  <URL> (956)
http://selleckchem.com/products/chlorobutanol.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1779

>  <Formula> (957)
C29H24Cl2N2O7S

>  <MolWeight> (957)
615.48106

>  <Cat> (957)
S3714

>  <Name> (957)
Lifitegrast

>  <Synonyms> (957)
SAR1118,SHP-606

>  <Target> (957)
Integrin

>  <Form> (957)
free base

>  <CAS> (957)
1025967-78-5

>  <URL> (957)
http://selleckchem.com/products/lifitegrast.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1781

>  <Formula> (958)
C22H24O4S

>  <MolWeight> (958)
384.48856

>  <Cat> (958)
S3720

>  <Name> (958)
Elafibranor

>  <Synonyms> (958)
GFT505

>  <Target> (958)
PPAR

>  <Form> (958)
free base

>  <CAS> (958)
923978-27-2

>  <URL> (958)
http://selleckchem.com/products/elafibranor.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (959)
1784

>  <Formula> (959)
C49H54N8O8

>  <MolWeight> (959)
883.00186

>  <Cat> (959)
S3724

>  <Name> (959)
Velpatasvir

>  <Synonyms> (959)
GS-5816,VEL

>  <Target> (959)
COVID-19,HCV Protease

>  <Form> (959)
free base

>  <CAS> (959)
1377049-84-7

>  <URL> (959)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (960)
1785

>  <Formula> (960)
C29H34BrNO2

>  <MolWeight> (960)
508.48976

>  <Cat> (960)
S3735

>  <Name> (960)
Umeclidinium bromide

>  <Synonyms> (960)
GSK573719A

>  <Target> (960)
AChR

>  <Form> (960)
bromide

>  <CAS> (960)
869113-09-7

>  <URL> (960)
http://selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/01142513072D

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    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (961)
1786

>  <Formula> (961)
C17H17N3Na2O8

>  <MolWeight> (961)
437.31172

>  <Cat> (961)
S3745

>  <Name> (961)
Balsalazide disodium

>  <Synonyms> (961)
N/A

>  <Target> (961)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (961)
disodium salt dihydrate

>  <CAS> (961)
150399-21-6

>  <URL> (961)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    5.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    9.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    9.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6610    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    5.4956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0296    5.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   10.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (962)
1787

>  <Formula> (962)
C30H32Cl3NO

>  <MolWeight> (962)
528.94018

>  <Cat> (962)
S3746

>  <Name> (962)
Lumefantrine

>  <Synonyms> (962)
benflumetol

>  <Target> (962)
Anti-infection

>  <Form> (962)
free base

>  <CAS> (962)
82186-77-4

>  <URL> (962)
http://selleckchem.com/products/lumefantrine.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8585    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (963)
1789

>  <Formula> (963)
C21H20BrN3

>  <MolWeight> (963)
394.3076

>  <Cat> (963)
S3689

>  <Name> (963)
Ethidium bromide

>  <Synonyms> (963)
Homidium bromide, EtBr, EB

>  <Target> (963)
Others

>  <Form> (963)
bromide

>  <CAS> (963)
1239-45-8

>  <URL> (963)
http://selleckchem.com/products/ethidium-bromide.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (964)
1791

>  <Formula> (964)
C12H15NO4

>  <MolWeight> (964)
237.2518

>  <Cat> (964)
S3707

>  <Name> (964)
Ethopabate

>  <Synonyms> (964)
Ethyl pabate

>  <Target> (964)
Parasite

>  <Form> (964)
free base

>  <CAS> (964)
59-06-3

>  <URL> (964)
http://selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1792

>  <Formula> (965)
C10H9ClN4O2S

>  <MolWeight> (965)
284.72206

>  <Cat> (965)
S3708

>  <Name> (965)
Sulfachloropyridazine

>  <Synonyms> (965)
N/A

>  <Target> (965)
Antibiotics,Bacterial

>  <Form> (965)
free base

>  <CAS> (965)
80-32-0

>  <URL> (965)
http://selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3709 Furagin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (966)
1793

>  <Formula> (966)
C10H8N4O5

>  <MolWeight> (966)
264.19432

>  <Cat> (966)
S3709

>  <Name> (966)
Furagin

>  <Synonyms> (966)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (966)
Bacterial

>  <Form> (966)
free base

>  <CAS> (966)
1672-88-4

>  <URL> (966)
http://selleckchem.com/products/furagin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (967)
1795

>  <Formula> (967)
C27H40O3

>  <MolWeight> (967)
412.6047

>  <Cat> (967)
S3739

>  <Name> (967)
Calcipotriene

>  <Synonyms> (967)
Calcipotriol, MC903

>  <Target> (967)
Vitamin

>  <Form> (967)
free base

>  <CAS> (967)
112965-21-6

>  <URL> (967)
http://selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (968)
1797

>  <Formula> (968)
C6H14ClNO5

>  <MolWeight> (968)
215.63206

>  <Cat> (968)
S3694

>  <Name> (968)
Glucosamine hydrochloride

>  <Synonyms> (968)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (968)
Others

>  <Form> (968)
hydrochloride

>  <CAS> (968)
66-84-2

>  <URL> (968)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/01142513072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (969)
1798

>  <Formula> (969)
C27H45N5O5

>  <MolWeight> (969)
519.6767

>  <Cat> (969)
S3733

>  <Name> (969)
Boceprevir

>  <Synonyms> (969)
EBP 520, SCH 503034

>  <Target> (969)
COVID-19,HCV Protease

>  <Form> (969)
free base

>  <CAS> (969)
394730-60-0

>  <URL> (969)
http://selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1799

>  <Formula> (970)
C15H12O2

>  <MolWeight> (970)
224.25458

>  <Cat> (970)
S3679

>  <Name> (970)
Flavanone

>  <Synonyms> (970)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (970)
Antioxidant

>  <Form> (970)
free base

>  <CAS> (970)
487-26-3

>  <URL> (970)
http://selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (971)
1800

>  <Formula> (971)
C16H17ClN2O4S

>  <MolWeight> (971)
368.83518

>  <Cat> (971)
S3680

>  <Name> (971)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (971)
N/A

>  <Target> (971)
NLRP3

>  <Form> (971)
free base

>  <CAS> (971)
16673-34-0

>  <URL> (971)
http://selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (972)
1802

>  <Formula> (972)
C14H22O2

>  <MolWeight> (972)
222.32328

>  <Cat> (972)
S3628

>  <Name> (972)
BHQ

>  <Synonyms> (972)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (972)
ADC Cytotoxin,ATPase

>  <Form> (972)
free base

>  <CAS> (972)
88-58-4

>  <URL> (972)
http://selleckchem.com/products/bhq.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
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  8 11  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (973)
1809

>  <Formula> (973)
C12H12N4O3

>  <MolWeight> (973)
260.24868

>  <Cat> (973)
S3741

>  <Name> (973)
Benznidazole

>  <Synonyms> (973)
Radanil

>  <Target> (973)
Parasite

>  <Form> (973)
free base

>  <CAS> (973)
22994-85-0

>  <URL> (973)
http://selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
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 16  8  2  0  0  0  0
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  9 20  1  6  0  0  0
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 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (974)
1810

>  <Formula> (974)
C22H25NO6

>  <MolWeight> (974)
399.437

>  <Cat> (974)
S2284

>  <Name> (974)
Colchicine (NSC 757)

>  <Synonyms> (974)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (974)
Microtubule Associated

>  <Form> (974)
free base

>  <CAS> (974)
64-86-8

>  <URL> (974)
http://selleckchem.com/products/colchicine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (975)
1813

>  <Formula> (975)
C19H18N4O2S

>  <MolWeight> (975)
366.43682

>  <Cat> (975)
S3666

>  <Name> (975)
Ilaprazole

>  <Synonyms> (975)
IY-81149

>  <Target> (975)
ATPase,Proton Pump

>  <Form> (975)
free base

>  <CAS> (975)
172152-36-2

>  <URL> (975)
http://selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (976)
1816

>  <Formula> (976)
C9H8O3

>  <MolWeight> (976)
164.15802

>  <Cat> (976)
S4759

>  <Name> (976)
p-Coumaric Acid

>  <Synonyms> (976)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (976)
Anti-infection

>  <Form> (976)
free base

>  <CAS> (976)
501-98-4

>  <URL> (976)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    4.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    4.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (977)
1817

>  <Formula> (977)
C6H6N2S

>  <MolWeight> (977)
138.19024

>  <Cat> (977)
S3686

>  <Name> (977)
Thioisonicotinamide

>  <Synonyms> (977)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (977)
Others

>  <Form> (977)
free base

>  <CAS> (977)
2196-13-6

>  <URL> (977)
http://selleckchem.com/products/thioisonicotinamide.html

$$$$
S4758 Crocin.cdx
csChFnd80/01142513072D

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    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2046    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    6.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9644    8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4109    4.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1999    6.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276    4.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6520    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3820    4.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11  6  1  1  0  0  0
  7 12  1  1  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (978)
1818

>  <Formula> (978)
C44H64O24

>  <MolWeight> (978)
976.96456

>  <Cat> (978)
S4758

>  <Name> (978)
Crocin

>  <Synonyms> (978)
Alpha-Crocin, Gardenia Yellow

>  <Target> (978)
Apoptosis related

>  <Form> (978)
free base

>  <CAS> (978)
42553-65-1

>  <URL> (978)
http://selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (979)
1819

>  <Formula> (979)
C26H45NO6S

>  <MolWeight> (979)
499.7036

>  <Cat> (979)
S3654

>  <Name> (979)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (979)
N/A

>  <Target> (979)
Mitochondrial Metabolism

>  <Form> (979)
free base

>  <CAS> (979)
14605-22-2

>  <URL> (979)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/01142513072D

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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (980)
1820

>  <Formula> (980)
C19H16O4

>  <MolWeight> (980)
308.32794

>  <Cat> (980)
S3938

>  <Name> (980)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (980)
N/A

>  <Target> (980)
Apoptosis related

>  <Form> (980)
free base

>  <CAS> (980)
33171-05-0

>  <URL> (980)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2831    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (981)
1821

>  <Formula> (981)
C15H14O3

>  <MolWeight> (981)
242.26986

>  <Cat> (981)
S3939

>  <Name> (981)
4'-Methoxyresveratrol

>  <Synonyms> (981)
N/A

>  <Target> (981)
NF-¦ÊB,NLRP3

>  <Form> (981)
free base

>  <CAS> (981)
33626-08-3

>  <URL> (981)
http://selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1823

>  <Formula> (982)
C15H12O4

>  <MolWeight> (982)
256.25338

>  <Cat> (982)
S3941

>  <Name> (982)
Pinocembrin

>  <Synonyms> (982)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (982)
ADC Cytotoxin,Anti-infection

>  <Form> (982)
free base

>  <CAS> (982)
480-39-7

>  <URL> (982)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (983)
1824

>  <Formula> (983)
C16H14O4

>  <MolWeight> (983)
270.27996

>  <Cat> (983)
S3867

>  <Name> (983)
(E)-Cardamonin

>  <Synonyms> (983)
Alpinetin chalcone, cardamomin

>  <Target> (983)
NF-¦ÊB,TRP Channel

>  <Form> (983)
free base

>  <CAS> (983)
19309-14-9

>  <URL> (983)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (984)
1825

>  <Formula> (984)
C11H12O5

>  <MolWeight> (984)
224.20998

>  <Cat> (984)
S3981

>  <Name> (984)
Sinapinic Acid

>  <Synonyms> (984)
Sinapic acid

>  <Target> (984)
ACE,HDAC

>  <Form> (984)
free base

>  <CAS> (984)
530-59-6

>  <URL> (984)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (985)
1826

>  <Formula> (985)
C15H24O

>  <MolWeight> (985)
220.35046

>  <Cat> (985)
S3983

>  <Name> (985)
Caryophyllene oxide

>  <Synonyms> (985)
N/A

>  <Target> (985)
Others

>  <Form> (985)
free base

>  <CAS> (985)
1139-30-6

>  <URL> (985)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (986)
1827

>  <Formula> (986)
C18H22O4

>  <MolWeight> (986)
302.36488

>  <Cat> (986)
S3984

>  <Name> (986)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (986)
N/A

>  <Target> (986)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (986)
free base

>  <CAS> (986)
500-38-9

>  <URL> (986)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (987)
1828

>  <Formula> (987)
C10H18O

>  <MolWeight> (987)
154.24932

>  <Cat> (987)
S3959

>  <Name> (987)
(+)-Borneol

>  <Synonyms> (987)
N/A

>  <Target> (987)
GABA Receptor

>  <Form> (987)
free base

>  <CAS> (987)
464-43-7

>  <URL> (987)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (988)
1829

>  <Formula> (988)
C8H12N2

>  <MolWeight> (988)
136.19428

>  <Cat> (988)
S3956

>  <Name> (988)
Tetramethylpyrazine

>  <Synonyms> (988)
ligustrazine

>  <Target> (988)
Immunology & Inflammation related

>  <Form> (988)
free base

>  <CAS> (988)
1124-11-4

>  <URL> (988)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (989)
1834

>  <Formula> (989)
C13H13ClN2O

>  <MolWeight> (989)
248.70812

>  <Cat> (989)
S3817

>  <Name> (989)
Harmine hydrochloride

>  <Synonyms> (989)
Telepathine hydrochloride

>  <Target> (989)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (989)
hydrochloride

>  <CAS> (989)
343-27-1

>  <URL> (989)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (990)
1837

>  <Formula> (990)
C24H32O6

>  <MolWeight> (990)
416.50728

>  <Cat> (990)
S3822

>  <Name> (990)
Schisandrin A

>  <Synonyms> (990)
Deoxyschizandrin, Wuweizisu A

>  <Target> (990)
AdipoR

>  <Form> (990)
free base

>  <CAS> (990)
61281-38-7

>  <URL> (990)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (991)
1838

>  <Formula> (991)
C24H32O7

>  <MolWeight> (991)
432.50668

>  <Cat> (991)
S3823

>  <Name> (991)
Schizandrol A

>  <Synonyms> (991)
N/A

>  <Target> (991)
Others

>  <Form> (991)
free base

>  <CAS> (991)
7432-28-2

>  <URL> (991)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (992)
1839

>  <Formula> (992)
C21H20O11

>  <MolWeight> (992)
448.3769

>  <Cat> (992)
S3824

>  <Name> (992)
Quercitrin

>  <Synonyms> (992)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (992)
Immunology & Inflammation related

>  <Form> (992)
free base

>  <CAS> (992)
522-12-3

>  <URL> (992)
http://selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (993)
1841

>  <Formula> (993)
C8H10O3

>  <MolWeight> (993)
154.1632

>  <Cat> (993)
S3826

>  <Name> (993)
Hydroxytyrosol

>  <Synonyms> (993)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (993)
Others

>  <Form> (993)
free base

>  <CAS> (993)
10597-60-1

>  <URL> (993)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (994)
1842

>  <Formula> (994)
C10H18O3

>  <MolWeight> (994)
186.24812

>  <Cat> (994)
S3827

>  <Name> (994)
Royal jelly acid

>  <Synonyms> (994)
10-Hydroxy-trans-2-decenoic acid, 10H2DA

>  <Target> (994)
IFN

>  <Form> (994)
free base

>  <CAS> (994)
14113-05-4

>  <URL> (994)
http://selleckchem.com/products/royal-jelly-acid.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (995)
1844

>  <Formula> (995)
C15H20O2

>  <MolWeight> (995)
232.3181

>  <Cat> (995)
S3829

>  <Name> (995)
Isoalantolactone

>  <Synonyms> (995)
N/A

>  <Target> (995)
Apoptosis related,Fungal

>  <CAS> (995)
470-17-7

>  <URL> (995)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/01142513072D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (996)
1845

>  <Formula> (996)
C30H18O10

>  <MolWeight> (996)
538.45792

>  <Cat> (996)
S3833

>  <Name> (996)
Amentoflavone

>  <Synonyms> (996)
Didemethyl Ginkgetin

>  <Target> (996)
P450 (e.g. CYP17)

>  <Form> (996)
free base

>  <CAS> (996)
1617-53-4

>  <URL> (996)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/01142513072D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (997)
1846

>  <Formula> (997)
C40H52O4

>  <MolWeight> (997)
596.83848

>  <Cat> (997)
S3834

>  <Name> (997)
Astaxanthin

>  <Synonyms> (997)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (997)
PPAR

>  <Form> (997)
free base

>  <CAS> (997)
472-61-7

>  <URL> (997)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (998)
1847

>  <Formula> (998)
C17H26O10

>  <MolWeight> (998)
390.38234

>  <Cat> (998)
S3835

>  <Name> (998)
Loganin

>  <Synonyms> (998)
Loganoside

>  <Target> (998)
AChR,BACE,BChE

>  <Form> (998)
free base

>  <CAS> (998)
18524-94-2

>  <URL> (998)
http://selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (999)
1848

>  <Formula> (999)
C17H26O4

>  <MolWeight> (999)
294.38594

>  <Cat> (999)
S3836

>  <Name> (999)
6-Gingerol

>  <Synonyms> (999)
N/A

>  <Target> (999)
Apoptosis related

>  <Form> (999)
free base

>  <CAS> (999)
23513-14-6

>  <URL> (999)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1849

>  <Formula> (1,000)
C20H28O4

>  <MolWeight> (1,000)
332.43392

>  <Cat> (1,000)
S3838

>  <Name> (1,000)
Carnosic acid

>  <Synonyms> (1,000)
Salvin

>  <Target> (1,000)
ROS

>  <Form> (1,000)
free base

>  <CAS> (1,000)
3650-09-7

>  <URL> (1,000)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,001)
1850

>  <Formula> (1,001)
C27H30O10

>  <MolWeight> (1,001)
514.5211

>  <Cat> (1,001)
S3840

>  <Name> (1,001)
Baohuoside I

>  <Synonyms> (1,001)
Icariside II

>  <Target> (1,001)
ROS

>  <CAS> (1,001)
113558-15-9

>  <URL> (1,001)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1851

>  <Formula> (1,002)
C17H24O9

>  <MolWeight> (1,002)
372.36706

>  <Cat> (1,002)
S3841

>  <Name> (1,002)
Eleutheroside B

>  <Synonyms> (1,002)
syringin, Syringoside, Lilacin

>  <Target> (1,002)
Immunology & Inflammation related

>  <Form> (1,002)
free base

>  <CAS> (1,002)
118-34-3

>  <URL> (1,002)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,003)
1852

>  <Formula> (1,003)
C21H20O12

>  <MolWeight> (1,003)
464.3763

>  <Cat> (1,003)
S3842

>  <Name> (1,003)
Isoquercitrin

>  <Synonyms> (1,003)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,003)
Wnt/beta-catenin

>  <Form> (1,003)
free base

>  <CAS> (1,003)
482-35-9

>  <URL> (1,003)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/01142513072D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,004)
1853

>  <Formula> (1,004)
C40H58O4

>  <MolWeight> (1,004)
602.88612

>  <Cat> (1,004)
S3957

>  <Name> (1,004)
Gamma-Oryzanol

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
DNA Methyltransferase

>  <Form> (1,004)
free base

>  <CAS> (1,004)
11042-64-1

>  <URL> (1,004)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/01142513072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1855

>  <Formula> (1,005)
C5H9N3

>  <MolWeight> (1,005)
111.14506

>  <Cat> (1,005)
S3968

>  <Name> (1,005)
Histamine

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Histamine Receptor

>  <Form> (1,005)
free base

>  <CAS> (1,005)
51-45-6

>  <URL> (1,005)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1856

>  <Formula> (1,006)
C19H17NaO6S

>  <MolWeight> (1,006)
396.38945

>  <Cat> (1,006)
S3766

>  <Name> (1,006)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (1,006)
sodium salt

>  <CAS> (1,006)
69659-80-9

>  <URL> (1,006)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1858

>  <Formula> (1,007)
C7H13NO2

>  <MolWeight> (1,007)
143.18362

>  <Cat> (1,007)
S3771

>  <Name> (1,007)
Stachydrine

>  <Synonyms> (1,007)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,007)
NF-¦ÊB

>  <Form> (1,007)
inner salt

>  <CAS> (1,007)
471-87-4

>  <URL> (1,007)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
1859

>  <Formula> (1,008)
C8H10O2

>  <MolWeight> (1,008)
138.1638

>  <Cat> (1,008)
S3773

>  <Name> (1,008)
Tyrosol

>  <Synonyms> (1,008)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,008)
NF-¦ÊB

>  <Form> (1,008)
free base

>  <CAS> (1,008)
501-94-0

>  <URL> (1,008)
http://selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/01142513072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
1860

>  <Formula> (1,009)
C28H35KO10

>  <MolWeight> (1,009)
570.6698

>  <Cat> (1,009)
S3774

>  <Name> (1,009)
Dehydroandrographolide Succinate Potasium Salt

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Immunology & Inflammation related

>  <Form> (1,009)
potassium salt

>  <CAS> (1,009)
76958-99-1

>  <URL> (1,009)
http://selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
1861

>  <Formula> (1,010)
C8H13ClN2

>  <MolWeight> (1,010)
172.65522

>  <Cat> (1,010)
S3775

>  <Name> (1,010)
Ligustrazine hydrochloride

>  <Synonyms> (1,010)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,010)
Immunology & Inflammation related

>  <Form> (1,010)
hydrochloride

>  <CAS> (1,010)
76494-51-4

>  <URL> (1,010)
http://selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/01142513072D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   10.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7338    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   10.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 11  5  1  0  0  0  0
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 10 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1862

>  <Formula> (1,011)
C32H44N2O8

>  <MolWeight> (1,011)
584.70036

>  <Cat> (1,011)
S2318

>  <Name> (1,011)
Lappaconitine

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Sodium Channel

>  <Form> (1,011)
free base

>  <CAS> (1,011)
32854-75-4

>  <URL> (1,011)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/01142513072D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,012)
1863

>  <Formula> (1,012)
C8H8O4

>  <MolWeight> (1,012)
168.14672

>  <Cat> (1,012)
S3759

>  <Name> (1,012)
Norcantharidin

>  <Synonyms> (1,012)
Endothall anhydride

>  <Target> (1,012)
c-Met,EGFR

>  <Form> (1,012)
free base

>  <CAS> (1,012)
29745-04-8

>  <URL> (1,012)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,013)
1865

>  <Formula> (1,013)
C19H24ClNO4

>  <MolWeight> (1,013)
365.85116

>  <Cat> (1,013)
S3758

>  <Name> (1,013)
Sinomenine hydrochloride

>  <Synonyms> (1,013)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,013)
Autophagy,Immunology & Inflammation related

>  <Form> (1,013)
hydrochloride

>  <CAS> (1,013)
6080-33-7

>  <URL> (1,013)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1866

>  <Formula> (1,014)
C10H10O4

>  <MolWeight> (1,014)
194.184

>  <Cat> (1,014)
S3764

>  <Name> (1,014)
Isoferulic Acid

>  <Synonyms> (1,014)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (1,014)
Adrenergic Receptor

>  <Form> (1,014)
free base

>  <CAS> (1,014)
537-73-5

>  <URL> (1,014)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,015)
1867

>  <Formula> (1,015)
C16H20O9

>  <MolWeight> (1,015)
356.3246

>  <Cat> (1,015)
S3777

>  <Name> (1,015)
Gentiopicroside

>  <Synonyms> (1,015)
Gentiopicrin

>  <Target> (1,015)
P450 (e.g. CYP17)

>  <Form> (1,015)
free base

>  <CAS> (1,015)
20831-76-9

>  <URL> (1,015)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/01142513072D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,016)
1869

>  <Formula> (1,016)
C35H46O20

>  <MolWeight> (1,016)
786.72774

>  <Cat> (1,016)
S3783

>  <Name> (1,016)
Echinacoside

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Tyrosinase

>  <Form> (1,016)
free base

>  <CAS> (1,016)
82854-37-3

>  <URL> (1,016)
http://selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,017)
1870

>  <Formula> (1,017)
C26H30O7

>  <MolWeight> (1,017)
454.5122

>  <Cat> (1,017)
S3784

>  <Name> (1,017)
Obacunone (AI3-37934)

>  <Synonyms> (1,017)
CCRIS 8657

>  <Target> (1,017)
Aromatase,Nrf2

>  <Form> (1,017)
free base

>  <CAS> (1,017)
751-03-1

>  <URL> (1,017)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,018)
1871

>  <Formula> (1,018)
C20H20O4

>  <MolWeight> (1,018)
324.3704

>  <Cat> (1,018)
S3786

>  <Name> (1,018)
Glabridin

>  <Synonyms> (1,018)
Q-100692, KB-289522, LS-176045

>  <Target> (1,018)
GABA Receptor,PPAR

>  <Form> (1,018)
free base

>  <CAS> (1,018)
59870-68-7

>  <URL> (1,018)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/01142513072D

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   14.7022    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
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 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,019)
1872

>  <Formula> (1,019)
C24H28O11

>  <MolWeight> (1,019)
492.47252

>  <Cat> (1,019)
S3787

>  <Name> (1,019)
Picroside I

>  <Synonyms> (1,019)
6'-Cinnamoylcatalpol

>  <Target> (1,019)
Anti-infection

>  <Form> (1,019)
free base

>  <CAS> (1,019)
27409-30-9

>  <URL> (1,019)
http://selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/01142513072D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  8  1  1  0  0  0
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 16 10  1  1  0  0  0
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 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
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 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1873

>  <Formula> (1,020)
C32H46O16

>  <MolWeight> (1,020)
686.69804

>  <Cat> (1,020)
S3780

>  <Name> (1,020)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Immunology & Inflammation related

>  <Form> (1,020)
free base

>  <CAS> (1,020)
148244-82-0

>  <URL> (1,020)
http://selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/01142513072D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,021)
1875

>  <Formula> (1,021)
C18H21NO4

>  <MolWeight> (1,021)
315.36364

>  <Cat> (1,021)
S3912

>  <Name> (1,021)
Cephalotaxine

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Others

>  <Form> (1,021)
free base

>  <CAS> (1,021)
24316-19-6

>  <URL> (1,021)
http://selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1876

>  <Formula> (1,022)
C17H14O5

>  <MolWeight> (1,022)
298.29006

>  <Cat> (1,022)
S3918

>  <Name> (1,022)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (1,022)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether; 4',7-dimethylapigenin

>  <Target> (1,022)
Carbohydrate Metabolism

>  <Form> (1,022)
free base

>  <CAS> (1,022)
5128-44-9

>  <URL> (1,022)
http://selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1877

>  <Formula> (1,023)
C15H12O4

>  <MolWeight> (1,023)
256.25338

>  <Cat> (1,023)
S3929

>  <Name> (1,023)
Liquiritigenin

>  <Synonyms> (1,023)
4',7-Dihydroxyflavanone

>  <Target> (1,023)
Estrogen/progestogen Receptor

>  <Form> (1,023)
free base

>  <CAS> (1,023)
578-86-9

>  <URL> (1,023)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
1878

>  <Formula> (1,024)
C21H22O9

>  <MolWeight> (1,024)
418.39398

>  <Cat> (1,024)
S3930

>  <Name> (1,024)
Liquiritin

>  <Synonyms> (1,024)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,024)
AKR1C

>  <Form> (1,024)
free base

>  <CAS> (1,024)
551-15-5

>  <URL> (1,024)
http://selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,025)
1879

>  <Formula> (1,025)
C21H22O11

>  <MolWeight> (1,025)
450.39278

>  <Cat> (1,025)
S3932

>  <Name> (1,025)
Astilbin

>  <Synonyms> (1,025)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,025)
Immunology & Inflammation related

>  <Form> (1,025)
free base

>  <CAS> (1,025)
29838-67-3

>  <URL> (1,025)
http://selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,026)
1884

>  <Formula> (1,026)
C30H48O4

>  <MolWeight> (1,026)
472.69972

>  <Cat> (1,026)
S3837

>  <Name> (1,026)
Echinocystic acid

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Immunology & Inflammation related

>  <Form> (1,026)
free base

>  <CAS> (1,026)
510-30-5

>  <URL> (1,026)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/01142513072D

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   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1886

>  <Formula> (1,027)
C18H16O7

>  <MolWeight> (1,027)
344.31544

>  <Cat> (1,027)
S3846

>  <Name> (1,027)
Eupatilin

>  <Synonyms> (1,027)
NSC 122413

>  <Target> (1,027)
PPAR

>  <Form> (1,027)
free base

>  <CAS> (1,027)
22368-21-4

>  <URL> (1,027)
http://selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1887

>  <Formula> (1,028)
C10H12O4

>  <MolWeight> (1,028)
196.19988

>  <Cat> (1,028)
S3848

>  <Name> (1,028)
Hydroxytyrosol Acetate

>  <Synonyms> (1,028)
HTy-Ac

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
69039-02-7

>  <URL> (1,028)
http://selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,029)
1888

>  <Formula> (1,029)
C19H22O6

>  <MolWeight> (1,029)
346.37438

>  <Cat> (1,029)
S4766

>  <Name> (1,029)
Gibberellic acid

>  <Synonyms> (1,029)
Gibberellin, Gibberellin A3, GA3

>  <Target> (1,029)
Others

>  <Form> (1,029)
free base

>  <CAS> (1,029)
77-06-5

>  <URL> (1,029)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/01142513072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1890

>  <Formula> (1,030)
C3H6N2O2

>  <MolWeight> (1,030)
102.09194

>  <Cat> (1,030)
S3945

>  <Name> (1,030)
L-Cycloserine

>  <Synonyms> (1,030)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,030)
Transferase

>  <Form> (1,030)
free base

>  <CAS> (1,030)
339-72-0

>  <URL> (1,030)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/01142513072D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1891

>  <Formula> (1,031)
C22H38O4Zn

>  <MolWeight> (1,031)
431.92472

>  <Cat> (1,031)
S3979

>  <Name> (1,031)
Zinc Undecylenate

>  <Synonyms> (1,031)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (1,031)
Fungal

>  <Form> (1,031)
zinc salt

>  <CAS> (1,031)
557-08-4

>  <URL> (1,031)
http://selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/01142513072D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,032)
1892

>  <Formula> (1,032)
C48H82O18

>  <MolWeight> (1,032)
947.15388

>  <Cat> (1,032)
S3811

>  <Name> (1,032)
Ginsenoside Re

>  <Synonyms> (1,032)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,032)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (1,032)
free base

>  <CAS> (1,032)
52286-59-6

>  <URL> (1,032)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/01142513072D

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  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1894

>  <Formula> (1,033)
C6H6O3

>  <MolWeight> (1,033)
126.11004

>  <Cat> (1,033)
S3885

>  <Name> (1,033)
Pyrogallol

>  <Synonyms> (1,033)
1,2,3-trihydroxybenzene

>  <Target> (1,033)
ROS

>  <Form> (1,033)
free base

>  <CAS> (1,033)
87-66-1

>  <URL> (1,033)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/01142513072D

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    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,034)
1895

>  <Formula> (1,034)
C7H12O6

>  <MolWeight> (1,034)
192.16658

>  <Cat> (1,034)
S3886

>  <Name> (1,034)
Quinic acid

>  <Synonyms> (1,034)
Chinic acid, Kinic acid

>  <Target> (1,034)
NF-¦ÊB

>  <Form> (1,034)
free base

>  <CAS> (1,034)
77-95-2

>  <URL> (1,034)
http://selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,035)
1897

>  <Formula> (1,035)
C17H18O3

>  <MolWeight> (1,035)
270.32302

>  <Cat> (1,035)
S3888

>  <Name> (1,035)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,035)
MR-3

>  <Target> (1,035)
p38 MAPK

>  <Form> (1,035)
free base

>  <CAS> (1,035)
22255-22-7

>  <URL> (1,035)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,036)
1898

>  <Formula> (1,036)
C17H28O5

>  <MolWeight> (1,036)
312.40122

>  <Cat> (1,036)
S3889

>  <Name> (1,036)
Arteether

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Parasite

>  <Form> (1,036)
free base

>  <CAS> (1,036)
75887-54-6

>  <URL> (1,036)
http://selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/01142513072D

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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1899

>  <Formula> (1,037)
C11H6O3

>  <MolWeight> (1,037)
186.16354

>  <Cat> (1,037)
S3892

>  <Name> (1,037)
Isopsoralen

>  <Synonyms> (1,037)
angelicin

>  <Target> (1,037)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (1,037)
free base

>  <CAS> (1,037)
523-50-2

>  <URL> (1,037)
http://selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1901

>  <Formula> (1,038)
C15H22O2

>  <MolWeight> (1,038)
234.33398

>  <Cat> (1,038)
S3874

>  <Name> (1,038)
Curcumenol

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (1,038)
free base

>  <CAS> (1,038)
19431-84-6

>  <URL> (1,038)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1902

>  <Formula> (1,039)
C16H14O4

>  <MolWeight> (1,039)
270.27996

>  <Cat> (1,039)
S3875

>  <Name> (1,039)
Alpinetin

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
PPAR

>  <Form> (1,039)
free base

>  <CAS> (1,039)
36052-37-6

>  <URL> (1,039)
http://selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1903

>  <Formula> (1,040)
C18H16O7

>  <MolWeight> (1,040)
344.31544

>  <Cat> (1,040)
S3877

>  <Name> (1,040)
Lysionotin

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
Immunology & Inflammation related

>  <Form> (1,040)
free base

>  <CAS> (1,040)
152743-19-6

>  <URL> (1,040)
http://selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
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  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1904

>  <Formula> (1,041)
C21H22O4

>  <MolWeight> (1,041)
338.39698

>  <Cat> (1,041)
S3878

>  <Name> (1,041)
Bavachinin

>  <Synonyms> (1,041)
7-O-Methylbavachin

>  <Target> (1,041)
PPAR

>  <Form> (1,041)
free base

>  <CAS> (1,041)
19879-30-2

>  <URL> (1,041)
http://selleckchem.com/products/bavachinin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,042)
1905

>  <Formula> (1,042)
C10H8O4

>  <MolWeight> (1,042)
192.16812

>  <Cat> (1,042)
S3881

>  <Name> (1,042)
Scopoletin

>  <Synonyms> (1,042)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,042)
Immunology & Inflammation related

>  <Form> (1,042)
free base

>  <CAS> (1,042)
92-61-5

>  <URL> (1,042)
http://selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1906

>  <Formula> (1,043)
C20H19NO5

>  <MolWeight> (1,043)
353.36856

>  <Cat> (1,043)
S3883

>  <Name> (1,043)
Protopine

>  <Synonyms> (1,043)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,043)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,043)
free base

>  <CAS> (1,043)
130-86-9

>  <URL> (1,043)
http://selleckchem.com/products/protopine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1908

>  <Formula> (1,044)
C16H18ClNO4

>  <MolWeight> (1,044)
323.77142

>  <Cat> (1,044)
S3800

>  <Name> (1,044)
Lycorine hydrochloride

>  <Synonyms> (1,044)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (1,044)
ADC Cytotoxin,HCV Protease

>  <Form> (1,044)
hydrochloride

>  <CAS> (1,044)
2188-68-3

>  <URL> (1,044)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/01142513072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1910

>  <Formula> (1,045)
C5H8O2

>  <MolWeight> (1,045)
100.11582

>  <Cat> (1,045)
S3803

>  <Name> (1,045)
Angelic acid

>  <Synonyms> (1,045)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (1,045)
Others

>  <Form> (1,045)
free base

>  <CAS> (1,045)
565-63-9

>  <URL> (1,045)
http://selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1911

>  <Formula> (1,046)
C24H26O6

>  <MolWeight> (1,046)
410.45964

>  <Cat> (1,046)
S3804

>  <Name> (1,046)
Alpha-Mangostin

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Dehydrogenase,STING

>  <Form> (1,046)
free base

>  <CAS> (1,046)
6147-11-1

>  <URL> (1,046)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1912

>  <Formula> (1,047)
C20H28O4

>  <MolWeight> (1,047)
332.43392

>  <Cat> (1,047)
S3807

>  <Name> (1,047)
Dehydroandrographolide

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Chloride Channel

>  <Form> (1,047)
free base

>  <CAS> (1,047)
134418-28-3

>  <URL> (1,047)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,048)
1913

>  <Formula> (1,048)
C19H18O11

>  <MolWeight> (1,048)
422.33962

>  <Cat> (1,048)
S3808

>  <Name> (1,048)
Mangiferin

>  <Synonyms> (1,048)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,048)
NF-¦ÊB,Nrf2

>  <Form> (1,048)
free base

>  <CAS> (1,048)
4773-96-0

>  <URL> (1,048)
http://selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,049)
1914

>  <Formula> (1,049)
C16H14O4

>  <MolWeight> (1,049)
270.27996

>  <Cat> (1,049)
S3809

>  <Name> (1,049)
Imperatorin

>  <Synonyms> (1,049)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,049)
Calcium Channel

>  <Form> (1,049)
free base

>  <CAS> (1,049)
482-44-0

>  <URL> (1,049)
http://selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,050)
1915

>  <Formula> (1,050)
C30H52O4

>  <MolWeight> (1,050)
476.73148

>  <Cat> (1,050)
S3847

>  <Name> (1,050)
Panaxatriol

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Others

>  <Form> (1,050)
free base

>  <CAS> (1,050)
32791-84-7

>  <URL> (1,050)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/01142513072D

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 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,051)
1919

>  <Formula> (1,051)
C41H68O14

>  <MolWeight> (1,051)
784.97022

>  <Cat> (1,051)
S3901

>  <Name> (1,051)
Astragaloside IV

>  <Synonyms> (1,051)
AST-IV, AS-IV

>  <Target> (1,051)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (1,051)
free base

>  <CAS> (1,051)
84687-43-4

>  <URL> (1,051)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,052)
1920

>  <Formula> (1,052)
C15H26O

>  <MolWeight> (1,052)
222.36634

>  <Cat> (1,052)
S3778

>  <Name> (1,052)
Patchouli alcohol

>  <Synonyms> (1,052)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,052)
Fungal

>  <Form> (1,052)
free base

>  <CAS> (1,052)
5986-55-0

>  <URL> (1,052)
http://selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1923

>  <Formula> (1,053)
C8H8O5

>  <MolWeight> (1,053)
184.14612

>  <Cat> (1,053)
S3790

>  <Name> (1,053)
Methyl gallate

>  <Synonyms> (1,053)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,053)
Immunology & Inflammation related

>  <Form> (1,053)
free base

>  <CAS> (1,053)
99-24-1

>  <URL> (1,053)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1929

>  <Formula> (1,054)
C7H6O4

>  <MolWeight> (1,054)
154.12014

>  <Cat> (1,054)
S3799

>  <Name> (1,054)
Gentisic acid

>  <Synonyms> (1,054)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (1,054)
Immunology & Inflammation related

>  <Form> (1,054)
free base

>  <CAS> (1,054)
490-79-9

>  <URL> (1,054)
http://selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/01142513072D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,055)
1932

>  <Formula> (1,055)
C48H82O18

>  <MolWeight> (1,055)
947.15388

>  <Cat> (1,055)
S3931

>  <Name> (1,055)
Ginsenoside Rd

>  <Synonyms> (1,055)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,055)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (1,055)
free base

>  <CAS> (1,055)
52705-93-8

>  <URL> (1,055)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/01142513072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,056)
1933

>  <Formula> (1,056)
C23H28O13

>  <MolWeight> (1,056)
512.46062

>  <Cat> (1,056)
S3765

>  <Name> (1,056)
Picroside II

>  <Synonyms> (1,056)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,056)
Immunology & Inflammation related

>  <Form> (1,056)
free base

>  <CAS> (1,056)
39012-20-9

>  <URL> (1,056)
http://selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,057)
1934

>  <Formula> (1,057)
C30H50O2

>  <MolWeight> (1,057)
442.7168

>  <Cat> (1,057)
S4754

>  <Name> (1,057)
Betulin

>  <Synonyms> (1,057)
betulinol, betuline, betulinic alcohol

>  <Target> (1,057)
Fatty Acid Synthase

>  <Form> (1,057)
free base

>  <CAS> (1,057)
473-98-3

>  <URL> (1,057)
http://selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1935

>  <Formula> (1,058)
C22H18O10

>  <MolWeight> (1,058)
442.37232

>  <Cat> (1,058)
S3925

>  <Name> (1,058)
(-)-Epicatechin gallate

>  <Synonyms> (1,058)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (1,058)
COX

>  <Form> (1,058)
free base

>  <CAS> (1,058)
1257-08-5

>  <URL> (1,058)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/01142513072D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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487-41-2

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27548-93-2

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EGFR

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    8.4828    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    3.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    4.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2428    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.5052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 33  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1958

>  <Formula> (1,063)
C26H27F4N7O2

>  <MolWeight> (1,063)
545.5318928

>  <Cat> (1,063)
S7206

>  <Name> (1,063)
CNX-2006

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
EGFR

>  <Form> (1,063)
free base

>  <CAS> (1,063)
1375465-09-0

>  <URL> (1,063)
http://selleckchem.com/products/cnx-2006.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1963

>  <Formula> (1,064)
C24H25ClN6O

>  <MolWeight> (1,064)
448.9479

>  <Cat> (1,064)
S7106

>  <Name> (1,064)
AZD3463

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (1,064)
free base

>  <CAS> (1,064)
1356962-20-3

>  <URL> (1,064)
http://selleckchem.com/products/azd3463.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/01142513072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1966

>  <Formula> (1,065)
C21H44O3

>  <MolWeight> (1,065)
344.57226

>  <Cat> (1,065)
S3982

>  <Name> (1,065)
Batyl alcohol

>  <Synonyms> (1,065)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,065)
Immunology & Inflammation related

>  <Form> (1,065)
free base

>  <CAS> (1,065)
544-62-7

>  <URL> (1,065)
http://selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1967

>  <Formula> (1,066)
C7H8O2

>  <MolWeight> (1,066)
124.13722

>  <Cat> (1,066)
S3872

>  <Name> (1,066)
Guaiacol

>  <Synonyms> (1,066)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,066)
COX,NF-¦ÊB

>  <Form> (1,066)
free base

>  <CAS> (1,066)
90-05-1

>  <URL> (1,066)
http://selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1968

>  <Formula> (1,067)
C20H22O9

>  <MolWeight> (1,067)
406.38328

>  <Cat> (1,067)
S3906

>  <Name> (1,067)
Astragalus polyphenols

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
Immunology & Inflammation related

>  <Form> (1,067)
free base

>  <CAS> (1,067)
82373-94-2

>  <URL> (1,067)
http://selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/01142513072D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1969

>  <Formula> (1,068)
C35H49NO9

>  <MolWeight> (1,068)
627.76486

>  <Cat> (1,068)
S3907

>  <Name> (1,068)
Bulleyaconi cine A

>  <Synonyms> (1,068)
Bulleyaconitine A

>  <Target> (1,068)
Sodium Channel

>  <Form> (1,068)
free base

>  <CAS> (1,068)
107668-79-1

>  <URL> (1,068)
http://selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3909 Catalpol.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9165    1.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6931    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    3.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    5.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,069)
1971

>  <Formula> (1,069)
C15H22O10

>  <MolWeight> (1,069)
362.32918

>  <Cat> (1,069)
S3909

>  <Name> (1,069)
Catalpol

>  <Synonyms> (1,069)
Catalpinoside, Digitalis purpurea L

>  <Target> (1,069)
Others

>  <Form> (1,069)
free base

>  <CAS> (1,069)
2415-24-9

>  <URL> (1,069)
http://selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1972

>  <Formula> (1,070)
C17H14O4

>  <MolWeight> (1,070)
282.29066

>  <Cat> (1,070)
S3910

>  <Name> (1,070)
4',7-Dimethoxyisoflavone

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Fungal

>  <Form> (1,070)
free base

>  <CAS> (1,070)
1157-39-7

>  <URL> (1,070)
http://selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1973

>  <Formula> (1,071)
C15H14O7

>  <MolWeight> (1,071)
306.26746

>  <Cat> (1,071)
S3922

>  <Name> (1,071)
(-)-epigallocatechin

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Beta Amyloid

>  <Form> (1,071)
free base

>  <CAS> (1,071)
970-74-1

>  <URL> (1,071)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/01142513072D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 12 43  1  1  0  0  0
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 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1974

>  <Formula> (1,072)
C42H72O14

>  <MolWeight> (1,072)
801.01268

>  <Cat> (1,072)
S3923

>  <Name> (1,072)
Ginsenoside Rg1

>  <Synonyms> (1,072)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,072)
Beta Amyloid,NF-¦ÊB

>  <Form> (1,072)
free base

>  <CAS> (1,072)
22427-39-0

>  <URL> (1,072)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,073)
1975

>  <Formula> (1,073)
C54H92O23

>  <MolWeight> (1,073)
1109.29448

>  <Cat> (1,073)
S3924

>  <Name> (1,073)
Ginsenoside Rb1

>  <Synonyms> (1,073)
Gypenoside ¢ó

>  <Target> (1,073)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,073)
free base

>  <CAS> (1,073)
41753-43-9

>  <URL> (1,073)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,074)
1976

>  <Formula> (1,074)
C21H20O8

>  <MolWeight> (1,074)
400.3787

>  <Cat> (1,074)
S2254

>  <Name> (1,074)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (1,074)
DMEP

>  <Target> (1,074)
Microtubule Associated

>  <Form> (1,074)
free base

>  <CAS> (1,074)
6559-91-7

>  <URL> (1,074)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/01142513072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,075)
1980

>  <Formula> (1,075)
C26H45NO6S

>  <MolWeight> (1,075)
499.7036

>  <Cat> (1,075)
S3865

>  <Name> (1,075)
Taurochenodeoxycholic acid

>  <Synonyms> (1,075)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (1,075)
Caspase,TNF-alpha

>  <Form> (1,075)
free base

>  <CAS> (1,075)
516-35-8

>  <URL> (1,075)
http://selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3868 Harmine.cdx
csChFnd80/01142513072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1982

>  <Formula> (1,076)
C13H12N2O

>  <MolWeight> (1,076)
212.24718

>  <Cat> (1,076)
S3868

>  <Name> (1,076)
Harmine

>  <Synonyms> (1,076)
Telepathine

>  <Target> (1,076)
MAO,PPAR

>  <Form> (1,076)
free base

>  <CAS> (1,076)
442-51-3

>  <URL> (1,076)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1983

>  <Formula> (1,077)
C8H8O4

>  <MolWeight> (1,077)
168.14672

>  <Cat> (1,077)
S3869

>  <Name> (1,077)
Methyl protocatechuate

>  <Synonyms> (1,077)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (1,077)
Others

>  <Form> (1,077)
free base

>  <CAS> (1,077)
2150-43-8

>  <URL> (1,077)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,078)
1984

>  <Formula> (1,078)
C7H14O6

>  <MolWeight> (1,078)
194.18246

>  <Cat> (1,078)
S3870

>  <Name> (1,078)
D-Pinitol

>  <Synonyms> (1,078)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,078)
Influenza Virus

>  <Form> (1,078)
free base

>  <CAS> (1,078)
10284-63-6

>  <URL> (1,078)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/01142513072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1986

>  <Formula> (1,079)
C6H15NO9S

>  <MolWeight> (1,079)
277.2496

>  <Cat> (1,079)
S3850

>  <Name> (1,079)
Glucosamine sulfate

>  <Synonyms> (1,079)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,079)
Others

>  <Form> (1,079)
sulfate

>  <CAS> (1,079)
29031-19-4

>  <URL> (1,079)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1987

>  <Formula> (1,080)
C10H16O

>  <MolWeight> (1,080)
152.23344

>  <Cat> (1,080)
S3851

>  <Name> (1,080)
Camphor

>  <Synonyms> (1,080)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,080)
TRP Channel

>  <Form> (1,080)
free base

>  <CAS> (1,080)
76-22-2

>  <URL> (1,080)
http://selleckchem.com/products/camphor.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1989

>  <Formula> (1,081)
C12H14O4

>  <MolWeight> (1,081)
222.23716

>  <Cat> (1,081)
S3855

>  <Name> (1,081)
Ethyl ferulate

>  <Synonyms> (1,081)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (1,081)
Others

>  <Form> (1,081)
free base

>  <CAS> (1,081)
4046-02-0

>  <URL> (1,081)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1990

>  <Formula> (1,082)
C4H6N4O3

>  <MolWeight> (1,082)
158.11544

>  <Cat> (1,082)
S3856

>  <Name> (1,082)
Allantoin

>  <Synonyms> (1,082)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,082)
Others

>  <Form> (1,082)
free base

>  <CAS> (1,082)
97-59-6

>  <URL> (1,082)
http://selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1991

>  <Formula> (1,083)
C7H8O2

>  <MolWeight> (1,083)
124.13722

>  <Cat> (1,083)
S3857

>  <Name> (1,083)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,083)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,083)
Apoptosis related

>  <Form> (1,083)
free base

>  <CAS> (1,083)
623-05-2

>  <URL> (1,083)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1993

>  <Formula> (1,084)
C8H10O3

>  <MolWeight> (1,084)
154.1632

>  <Cat> (1,084)
S3859

>  <Name> (1,084)
Vanillyl Alcohol

>  <Synonyms> (1,084)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol, 3-Methoxy-4-hydroxybenzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol

>  <Target> (1,084)
Others

>  <Form> (1,084)
free base

>  <CAS> (1,084)
498-00-0

>  <URL> (1,084)
http://selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1995

>  <Formula> (1,085)
C15H24N2O

>  <MolWeight> (1,085)
248.36386

>  <Cat> (1,085)
S3895

>  <Name> (1,085)
Sophoridine

>  <Synonyms> (1,085)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,085)
Apoptosis related

>  <Form> (1,085)
free base

>  <CAS> (1,085)
6882-68-4

>  <URL> (1,085)
http://selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1997

>  <Formula> (1,086)
C21H24O6

>  <MolWeight> (1,086)
372.41166

>  <Cat> (1,086)
S3897

>  <Name> (1,086)
(-)-Arctigenin

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
Influenza Virus

>  <Form> (1,086)
free base

>  <CAS> (1,086)
7770-78-7

>  <URL> (1,086)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1998

>  <Formula> (1,087)
C20H16N2O5

>  <MolWeight> (1,087)
364.35144

>  <Cat> (1,087)
S3898

>  <Name> (1,087)
Hydroxy Camptothecine

>  <Synonyms> (1,087)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,087)
Topoisomerase

>  <Form> (1,087)
free base

>  <CAS> (1,087)
64439-81-2

>  <URL> (1,087)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1999

>  <Formula> (1,088)
C30H48O4

>  <MolWeight> (1,088)
472.69972

>  <Cat> (1,088)
S3899

>  <Name> (1,088)
Hederagenin

>  <Synonyms> (1,088)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,088)
COX,NF-¦ÊB,NOS

>  <Form> (1,088)
free base

>  <CAS> (1,088)
465-99-6

>  <URL> (1,088)
http://selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
2000

>  <Formula> (1,089)
C30H46O3

>  <MolWeight> (1,089)
454.68444

>  <Cat> (1,089)
S3900

>  <Name> (1,089)
Betulonic acid

>  <Synonyms> (1,089)
Liquidambaric acid

>  <Target> (1,089)
Others

>  <Form> (1,089)
free base

>  <CAS> (1,089)
4481-62-3

>  <URL> (1,089)
http://selleckchem.com/products/betulonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/01142513072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,090)
2002

>  <Formula> (1,090)
C16H17NO4

>  <MolWeight> (1,090)
287.31048

>  <Cat> (1,090)
S3903

>  <Name> (1,090)
Lycorine

>  <Synonyms> (1,090)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,090)
AChR

>  <Form> (1,090)
free base

>  <CAS> (1,090)
476-28-8

>  <URL> (1,090)
http://selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,091)
2004

>  <Formula> (1,091)
C20H30O3

>  <MolWeight> (1,091)
318.4504

>  <Cat> (1,091)
S3905

>  <Name> (1,091)
Iso-Steviol

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Others

>  <Form> (1,091)
free base

>  <CAS> (1,091)
27975-19-5

>  <URL> (1,091)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
2006

>  <Formula> (1,092)
C10H12O2

>  <MolWeight> (1,092)
164.20108

>  <Cat> (1,092)
S4761

>  <Name> (1,092)
Thymoquinone

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Immunology & Inflammation related

>  <Form> (1,092)
free base

>  <CAS> (1,092)
490-91-5

>  <URL> (1,092)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/01142513072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
2007

>  <Formula> (1,093)
C19H15N3O

>  <MolWeight> (1,093)
301.3419

>  <Cat> (1,093)
S3816

>  <Name> (1,093)
Dehydroevodiamine

>  <Synonyms> (1,093)
DHED

>  <Target> (1,093)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (1,093)
inner salt

>  <CAS> (1,093)
67909-49-3

>  <URL> (1,093)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
2008

>  <Formula> (1,094)
C22H22O11

>  <MolWeight> (1,094)
462.40348

>  <Cat> (1,094)
S3818

>  <Name> (1,094)
Tectoridin

>  <Synonyms> (1,094)
Shekanin

>  <Target> (1,094)
Others

>  <Form> (1,094)
free base

>  <CAS> (1,094)
611-40-5

>  <URL> (1,094)
http://selleckchem.com/products/tectoridin.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,095)
2009

>  <Formula> (1,095)
C9H8O4

>  <MolWeight> (1,095)
180.15742

>  <Cat> (1,095)
S4789

>  <Name> (1,095)
5-Acetylsalicylic acid

>  <Synonyms> (1,095)
5-acetyl-2-hydroxybenzoic acid

>  <Target> (1,095)
Immunology & Inflammation related

>  <Form> (1,095)
free base

>  <CAS> (1,095)
13110-96-8

>  <URL> (1,095)
http://selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
2011

>  <Formula> (1,096)
C17H28O2

>  <MolWeight> (1,096)
264.40302

>  <Cat> (1,096)
S4793

>  <Name> (1,096)
Cedryl acetate

>  <Synonyms> (1,096)
Cedrol acetate, Cedranyl acetate

>  <Target> (1,096)
Carbohydrate Metabolism,Fungal

>  <Form> (1,096)
free base

>  <CAS> (1,096)
77-54-3

>  <URL> (1,096)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,097)
2012

>  <Formula> (1,097)
C11H11NO2

>  <MolWeight> (1,097)
189.21054

>  <Cat> (1,097)
S4809

>  <Name> (1,097)
3-Indolepropionic acid

>  <Synonyms> (1,097)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (1,097)
Others

>  <Form> (1,097)
free base

>  <CAS> (1,097)
830-96-6

>  <URL> (1,097)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
2014

>  <Formula> (1,098)
C11H10O3

>  <MolWeight> (1,098)
190.1953

>  <Cat> (1,098)
S4780

>  <Name> (1,098)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Bacterial,Dyes

>  <Form> (1,098)
free base

>  <CAS> (1,098)
2555-28-4

>  <URL> (1,098)
http://selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
2015

>  <Formula> (1,099)
C10H12O4

>  <MolWeight> (1,099)
196.19988

>  <Cat> (1,099)
S4781

>  <Name> (1,099)
Xanthoxyline

>  <Synonyms> (1,099)
Brevifolin

>  <Target> (1,099)
Fungal

>  <Form> (1,099)
free base

>  <CAS> (1,099)
90-24-4

>  <URL> (1,099)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,100)
2017

>  <Formula> (1,100)
C8H7NS

>  <MolWeight> (1,100)
149.21288

>  <Cat> (1,100)
S4783

>  <Name> (1,100)
Benzyl isothiocyanate

>  <Synonyms> (1,100)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,100)
Antibiotics

>  <Form> (1,100)
free base

>  <CAS> (1,100)
622-78-6

>  <URL> (1,100)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,101)
2019

>  <Formula> (1,101)
C6H6N2O2

>  <MolWeight> (1,101)
138.12404

>  <Cat> (1,101)
S4785

>  <Name> (1,101)
Nicotinamide N-oxide

>  <Synonyms> (1,101)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,101)
CXCR

>  <Form> (1,101)
free base

>  <CAS> (1,101)
1986-81-8

>  <URL> (1,101)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
2020

>  <Formula> (1,102)
C10H12O5

>  <MolWeight> (1,102)
212.19928

>  <Cat> (1,102)
S4787

>  <Name> (1,102)
Methyl syringate

>  <Synonyms> (1,102)
Syringic Acid Methyl Ester

>  <Target> (1,102)
TRP Channel

>  <Form> (1,102)
free base

>  <CAS> (1,102)
884-35-5

>  <URL> (1,102)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
2022

>  <Formula> (1,103)
C10H12O2

>  <MolWeight> (1,103)
164.20108

>  <Cat> (1,103)
S4771

>  <Name> (1,103)
¦Â-thujaplicin

>  <Synonyms> (1,103)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,103)
DNA Methyltransferase

>  <Form> (1,103)
free base

>  <CAS> (1,103)
499-44-5

>  <URL> (1,103)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,104)
2025

>  <Formula> (1,104)
C21H30O4

>  <MolWeight> (1,104)
346.4605

>  <Cat> (1,104)
S4775

>  <Name> (1,104)
Cortodoxone

>  <Synonyms> (1,104)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (1,104)
Glucocorticoid Receptor

>  <Form> (1,104)
free base

>  <CAS> (1,104)
152-58-9

>  <URL> (1,104)
http://selleckchem.com/products/cortodoxone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
2026

>  <Formula> (1,105)
C11H8O3

>  <MolWeight> (1,105)
188.17942

>  <Cat> (1,105)
S4777

>  <Name> (1,105)
Plumbagin

>  <Synonyms> (1,105)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,105)
Apoptosis related

>  <Form> (1,105)
free base

>  <CAS> (1,105)
481-42-5

>  <URL> (1,105)
http://selleckchem.com/products/plumbagin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
2034

>  <Formula> (1,106)
C15H12O2

>  <MolWeight> (1,106)
224.25458

>  <Cat> (1,106)
S4763

>  <Name> (1,106)
4-Hydroxychalcone

>  <Synonyms> (1,106)
P-Cinnamoylphenol

>  <Target> (1,106)
NF-¦ÊB

>  <Form> (1,106)
free base

>  <CAS> (1,106)
20426-12-4

>  <URL> (1,106)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
2036

>  <Formula> (1,107)
C9H10O4

>  <MolWeight> (1,107)
182.1733

>  <Cat> (1,107)
S4765

>  <Name> (1,107)
Syringaldehyde

>  <Synonyms> (1,107)
Syringic aldehyde

>  <Target> (1,107)
COX

>  <Form> (1,107)
free base

>  <CAS> (1,107)
134-96-3

>  <URL> (1,107)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S4768 Melibiose.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,108)
2038

>  <Formula> (1,108)
C12H22O11

>  <MolWeight> (1,108)
342.29648

>  <Cat> (1,108)
S4768

>  <Name> (1,108)
Melibiose

>  <Synonyms> (1,108)
Galalpha1-6Glcbeta

>  <Target> (1,108)
Others

>  <Form> (1,108)
free base

>  <CAS> (1,108)
585-99-9

>  <URL> (1,108)
http://selleckchem.com/products/melibiose.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,109)
2039

>  <Formula> (1,109)
C9H12N2O6

>  <MolWeight> (1,109)
244.20138

>  <Cat> (1,109)
S4807

>  <Name> (1,109)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,109)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,109)
Others

>  <Form> (1,109)
free base

>  <CAS> (1,109)
3083-77-0

>  <URL> (1,109)
http://selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,110)
2042

>  <Formula> (1,110)
C76H52O46

>  <MolWeight> (1,110)
1701.19848

>  <Cat> (1,110)
S3951

>  <Name> (1,110)
Tannic acid

>  <Synonyms> (1,110)
Gallotannic acid

>  <Target> (1,110)
CXCR

>  <Form> (1,110)
free base

>  <CAS> (1,110)
1401-55-4

>  <URL> (1,110)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/01142513072D

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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
2043

>  <Formula> (1,111)
C15H10O2

>  <MolWeight> (1,111)
222.2387

>  <Cat> (1,111)
S3967

>  <Name> (1,111)
Flavone

>  <Synonyms> (1,111)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,111)
Apoptosis related

>  <Form> (1,111)
free base

>  <CAS> (1,111)
525-82-6

>  <URL> (1,111)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
2044

>  <Formula> (1,112)
C7H6O4

>  <MolWeight> (1,112)
154.12014

>  <Cat> (1,112)
S3975

>  <Name> (1,112)
Protocatechuic acid

>  <Synonyms> (1,112)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,112)
Apoptosis related

>  <Form> (1,112)
free base

>  <CAS> (1,112)
99-50-3

>  <URL> (1,112)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
2047

>  <Formula> (1,113)
C11H10O2

>  <MolWeight> (1,113)
174.1959

>  <Cat> (1,113)
S3978

>  <Name> (1,113)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (1,113)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (1,113)
Anti-infection

>  <Form> (1,113)
free base

>  <CAS> (1,113)
1552-94-9

>  <URL> (1,113)
http://selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,114)
2049

>  <Formula> (1,114)
C20H22N4O10S

>  <MolWeight> (1,114)
510.47448

>  <Cat> (1,114)
S4813

>  <Name> (1,114)
Cefuroxime axetil

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Antibiotics,Bacterial

>  <Form> (1,114)
free base

>  <CAS> (1,114)
64544-07-6

>  <URL> (1,114)
http://selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/01142513072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
2050

>  <Formula> (1,115)
C2H3KO2

>  <MolWeight> (1,115)
98.14232

>  <Cat> (1,115)
S4843

>  <Name> (1,115)
Potassium acetate

>  <Synonyms> (1,115)
Diuretic salt, Potassium ethanoate

>  <Target> (1,115)
Fungal

>  <Form> (1,115)
potassium salt

>  <CAS> (1,115)
127-08-2

>  <URL> (1,115)
http://selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/01142513072D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
2051

>  <Formula> (1,116)
C23H32ClN5O9S2

>  <MolWeight> (1,116)
622.11128

>  <Cat> (1,116)
S4844

>  <Name> (1,116)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
Bacterial

>  <Form> (1,116)
hydrochloride, hydrate

>  <CAS> (1,116)
147816-24-8

>  <URL> (1,116)
http://selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/01142513072D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,117)
2052

>  <Formula> (1,117)
C18H25Cl2N9O4S3

>  <MolWeight> (1,117)
598.55

>  <Cat> (1,117)
S5005

>  <Name> (1,117)
Cefotiam hydrochloride

>  <Synonyms> (1,117)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,117)
Anti-infection

>  <Form> (1,117)
dihydrochloride

>  <CAS> (1,117)
66309-69-1

>  <URL> (1,117)
http://selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
2053

>  <Formula> (1,118)
C11H13BrN2O5

>  <MolWeight> (1,118)
333.13532

>  <Cat> (1,118)
S5009

>  <Name> (1,118)
Brivudine

>  <Synonyms> (1,118)
BVDU

>  <Target> (1,118)
CMV

>  <Form> (1,118)
free base

>  <CAS> (1,118)
69304-47-8

>  <URL> (1,118)
http://selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
2054

>  <Formula> (1,119)
C8H8O3

>  <MolWeight> (1,119)
152.14732

>  <Cat> (1,119)
S3985

>  <Name> (1,119)
Methyl 4-hydroxybenzoate

>  <Synonyms> (1,119)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (1,119)
Fungal

>  <Form> (1,119)
free base

>  <CAS> (1,119)
99-76-3

>  <URL> (1,119)
http://selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
2058

>  <Formula> (1,120)
C10H12O

>  <MolWeight> (1,120)
148.20168

>  <Cat> (1,120)
S3990

>  <Name> (1,120)
Trans-Anethole

>  <Synonyms> (1,120)
4-Propenylanisole

>  <Target> (1,120)
Fungal

>  <Form> (1,120)
free base

>  <CAS> (1,120)
4180-23-8

>  <URL> (1,120)
http://selleckchem.com/products/trans-tnethole.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
2063

>  <Formula> (1,121)
C15H18

>  <MolWeight> (1,121)
198.30342

>  <Cat> (1,121)
S3995

>  <Name> (1,121)
Guaiazulene

>  <Synonyms> (1,121)
Azulon, Vetivazulen

>  <Target> (1,121)
Others

>  <Form> (1,121)
free base

>  <CAS> (1,121)
489-84-9

>  <URL> (1,121)
http://selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,122)
2064

>  <Formula> (1,122)
C8H14O2S2

>  <MolWeight> (1,122)
206.32556

>  <Cat> (1,122)
S3996

>  <Name> (1,122)
Thioctic acid

>  <Synonyms> (1,122)
DL-¦Á-Lipoic Acid

>  <Target> (1,122)
Others

>  <Form> (1,122)
free base

>  <CAS> (1,122)
1077-28-7

>  <URL> (1,122)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,123)
2065

>  <Formula> (1,123)
C7H11NO4

>  <MolWeight> (1,123)
173.16654

>  <Cat> (1,123)
S3997

>  <Name> (1,123)
Oxaceprol

>  <Synonyms> (1,123)
N-acetyl-L-hydroxyproline

>  <Target> (1,123)
Immunology & Inflammation related

>  <Form> (1,123)
free base

>  <CAS> (1,123)
33996-33-7

>  <URL> (1,123)
http://selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,124)
2066

>  <Formula> (1,124)
C8H14O2S2

>  <MolWeight> (1,124)
206.32556

>  <Cat> (1,124)
S3998

>  <Name> (1,124)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,124)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,124)
LTR,NF-¦ÊB

>  <Form> (1,124)
free base

>  <CAS> (1,124)
1200-22-2

>  <URL> (1,124)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,125)
2067

>  <Formula> (1,125)
C15H18O3

>  <MolWeight> (1,125)
246.30162

>  <Cat> (1,125)
S3999

>  <Name> (1,125)
¦Á-santonin

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Parasite

>  <Form> (1,125)
free base

>  <CAS> (1,125)
481-06-1

>  <URL> (1,125)
http://selleckchem.com/products/alpha-santonin.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/01142513072D

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 15  4  1  0  0  0  0
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 13  5  2  0  0  0  0
 12  6  1  0  0  0  0
 16  6  2  0  0  0  0
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 17  7  2  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
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 22 11  1  0  0  0  0
 14 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,126)
2068

>  <Formula> (1,126)
C13H13N5O5S2

>  <MolWeight> (1,126)
383.40282

>  <Cat> (1,126)
S4812

>  <Name> (1,126)
Ceftizoxime

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Antibiotics

>  <Form> (1,126)
free base

>  <CAS> (1,126)
68401-81-0

>  <URL> (1,126)
http://selleckchem.com/products/ceftizoxime.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/01142513072D

 45 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,127)
2071

>  <Formula> (1,127)
C36H35BrN2O6

>  <MolWeight> (1,127)
671.5769

>  <Cat> (1,127)
S4854

>  <Name> (1,127)
Bedaquiline fumarate

>  <Synonyms> (1,127)
TMC-207

>  <Target> (1,127)
Bacterial

>  <Form> (1,127)
fumarate

>  <CAS> (1,127)
845533-86-0

>  <URL> (1,127)
http://selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/01142513072D

 51 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,128)
2073

>  <Formula> (1,128)
C35H46ClN5O9S

>  <MolWeight> (1,128)
748.28584

>  <Cat> (1,128)
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>  <Name> (1,128)
Asunaprevir (BMS-650032)

>  <Synonyms> (1,128)
BMS-650032

>  <Target> (1,128)
HCV Protease

>  <Form> (1,128)
free base

>  <CAS> (1,128)
630420-16-5

>  <URL> (1,128)
http://selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,129)
2074

>  <Formula> (1,129)
C25H25F3N4O6

>  <MolWeight> (1,129)
534.4844096

>  <Cat> (1,129)
S5007

>  <Name> (1,129)
Delamanid

>  <Synonyms> (1,129)
OPC-67683

>  <Target> (1,129)
Bacterial

>  <Form> (1,129)
free base

>  <CAS> (1,129)
681492-22-8

>  <URL> (1,129)
http://selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,130)
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>  <Formula> (1,130)
C38H47N5O7S2

>  <MolWeight> (1,130)
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>  <Cat> (1,130)
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>  <Name> (1,130)
Simeprevir (TMC435)

>  <Synonyms> (1,130)
TMC-435350

>  <Target> (1,130)
HCV Protease

>  <Form> (1,130)
free base

>  <CAS> (1,130)
923604-59-5

>  <URL> (1,130)
http://selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/01142513072D

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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 17 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
2076

>  <Formula> (1,131)
C16H12O6

>  <MolWeight> (1,131)
300.26288

>  <Cat> (1,131)
S3879

>  <Name> (1,131)
Kaempferide

>  <Synonyms> (1,131)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,131)
EGFR

>  <Form> (1,131)
free base

>  <CAS> (1,131)
491-54-3

>  <URL> (1,131)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/01142513072D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27  3  2  0  0  0  0
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 14  4  1  0  0  0  0
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 13  7  1  0  0  0  0
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 19  9  1  0  0  0  0
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 41 11  1  0  0  0  0
 20 11  1  0  0  0  0
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 29 13  1  0  0  0  0
 13 32  1  1  0  0  0
 42 13  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 22  1  1  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
 19 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
 25 47  1  1  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 39 29  1  0  0  0  0
 33 39  1  0  0  0  0
 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
2077

>  <Formula> (1,132)
C37H70N2O12

>  <MolWeight> (1,132)
734.9579

>  <Cat> (1,132)
S4978

>  <Name> (1,132)
Azathramycin

>  <Synonyms> (1,132)
Azaerythromycin A, Azaerythromycin

>  <Target> (1,132)
Antibiotics

>  <CAS> (1,132)
76801-85-9

>  <URL> (1,132)
http://selleckchem.com/products/azathramycin.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/01142513072D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,133)
2079

>  <Formula> (1,133)
C30H50O5

>  <MolWeight> (1,133)
490.715

>  <Cat> (1,133)
S4981

>  <Name> (1,133)
Cyclogalegenol

>  <Synonyms> (1,133)
Astramembrangenin, Cyclosieversigenin

>  <Target> (1,133)
Telomerase

>  <CAS> (1,133)
78574-94-4

>  <URL> (1,133)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4990 TBHQ.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
2087

>  <Formula> (1,134)
C10H14O2

>  <MolWeight> (1,134)
166.21696

>  <Cat> (1,134)
S4990

>  <Name> (1,134)
TBHQ

>  <Synonyms> (1,134)
Tert-butylhydroquinone

>  <Target> (1,134)
Nrf2

>  <Form> (1,134)
free base

>  <CAS> (1,134)
1948-33-0

>  <URL> (1,134)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/01142513072D

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    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,135)
2088

>  <Formula> (1,135)
C17H27NO4

>  <MolWeight> (1,135)
309.40058

>  <Cat> (1,135)
S5023

>  <Name> (1,135)
Nadolol

>  <Synonyms> (1,135)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (1,135)
Adrenergic Receptor

>  <Form> (1,135)
free base

>  <CAS> (1,135)
42200-33-9

>  <URL> (1,135)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,136)
2089

>  <Formula> (1,136)
C21H20O10

>  <MolWeight> (1,136)
432.3775

>  <Cat> (1,136)
S3776

>  <Name> (1,136)
Sophoricoside

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
Immunology & Inflammation related

>  <CAS> (1,136)
152-95-4

>  <URL> (1,136)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,137)
2092

>  <Formula> (1,137)
C17H23ClN2OS

>  <MolWeight> (1,137)
338.89532

>  <Cat> (1,137)
S4878

>  <Name> (1,137)
Neticonazole Hydrochloride

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Fungal

>  <Form> (1,137)
hydrochloride

>  <CAS> (1,137)
130773-02-3

>  <URL> (1,137)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,138)
2094

>  <Formula> (1,138)
C63H91CoN13O14P

>  <MolWeight> (1,138)
1344.382301

>  <Cat> (1,138)
S4994

>  <Name> (1,138)
Methylcobalamin

>  <Synonyms> (1,138)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,138)
Vitamin

>  <Form> (1,138)
inner salt

>  <CAS> (1,138)
13422-55-4

>  <URL> (1,138)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,139)
2096

>  <Formula> (1,139)
C14H18N2O

>  <MolWeight> (1,139)
230.30552

>  <Cat> (1,139)
S4837

>  <Name> (1,139)
Ibudilast

>  <Synonyms> (1,139)
KC-404, AV411, MN166

>  <Target> (1,139)
PDE

>  <Form> (1,139)
free base

>  <CAS> (1,139)
50847-11-5

>  <URL> (1,139)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/01142513072D

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101114  1  0  0  0  0
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108106  1  0  0  0  0
109107  2  0  0  0  0
110113  1  0  0  0  0
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119112  1  0  0  0  0
118120  1  0  0  0  0
126118  1  0  0  0  0
127118  1  0  0  0  0
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122123  1  0  0  0  0
125122  1  0  0  0  0
123124  1  0  0  0  0
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M  END
>  <Mol_ID> (1,140)
2097

>  <Formula> (1,140)
C88H100Cl2N10O28

>  <MolWeight> (1,140)
1816.6918

>  <Cat> (1,140)
S4848

>  <Name> (1,140)
Dalbavancin

>  <Synonyms> (1,140)
Zeven, BI 397, MDL 63397

>  <Target> (1,140)
Antibiotics,Bacterial

>  <Form> (1,140)
free base

>  <CAS> (1,140)
171500-79-1

>  <URL> (1,140)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/01142513072D

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   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 28 32  1  0  0  0  0
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 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
2098

>  <Formula> (1,141)
C28H54GdN5O20

>  <MolWeight> (1,141)
937.99986

>  <Cat> (1,141)
S4852

>  <Name> (1,141)
Gadopentetate Dimeglumine

>  <Synonyms> (1,141)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,141)
Others

>  <Form> (1,141)
dimeglumine salt

>  <CAS> (1,141)
86050-77-3

>  <URL> (1,141)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S5006 Teprenone.cdx
csChFnd80/01142513072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,142)
2102

>  <Formula> (1,142)
C23H38O

>  <MolWeight> (1,142)
330.54722

>  <Cat> (1,142)
S5006

>  <Name> (1,142)
Teprenone

>  <Synonyms> (1,142)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,142)
HSP (HSP90)

>  <CAS> (1,142)
6809-52-5

>  <URL> (1,142)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/01142513072D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
2103

>  <Formula> (1,143)
C36H64Cl2N4

>  <MolWeight> (1,143)
623.82616

>  <Cat> (1,143)
S5012

>  <Name> (1,143)
Octenidine Dihydrochloride

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Bacterial

>  <Form> (1,143)
Dihydrochloride

>  <CAS> (1,143)
70775-75-6

>  <URL> (1,143)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
2106

>  <Formula> (1,144)
C21H27Cl3N2O3

>  <MolWeight> (1,144)
461.80968

>  <Cat> (1,144)
S4849

>  <Name> (1,144)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,144)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,144)
Histamine Receptor

>  <Form> (1,144)
dihydrochloride

>  <CAS> (1,144)
130018-87-0

>  <URL> (1,144)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
2111

>  <Formula> (1,145)
C10H10N3NaO3S

>  <MolWeight> (1,145)
275.25947

>  <Cat> (1,145)
S4869

>  <Name> (1,145)
Sulfamethoxazole sodium

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Antibiotics,Bacterial

>  <Form> (1,145)
sodium

>  <CAS> (1,145)
4563-84-2

>  <URL> (1,145)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
2112

>  <Formula> (1,146)
C15H14Cl3N5

>  <MolWeight> (1,146)
370.66416

>  <Cat> (1,146)
S4876

>  <Name> (1,146)
Robenidine Hydrochloride

>  <Synonyms> (1,146)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (1,146)
Parasite

>  <Form> (1,146)
hydrochloride

>  <CAS> (1,146)
25875-50-7

>  <URL> (1,146)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,147)
2117

>  <Formula> (1,147)
C4H4O4

>  <MolWeight> (1,147)
116.07216

>  <Cat> (1,147)
S4952

>  <Name> (1,147)
Fumaric acid

>  <Synonyms> (1,147)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (1,147)
Others

>  <Form> (1,147)
free base

>  <CAS> (1,147)
110-17-8

>  <URL> (1,147)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,148)
2118

>  <Formula> (1,148)
C18H16O7

>  <MolWeight> (1,148)
344.31544

>  <Cat> (1,148)
S4953

>  <Name> (1,148)
Usnic acid

>  <Synonyms> (1,148)
Usniacin

>  <Target> (1,148)
Akt,ERK

>  <Form> (1,148)
free base

>  <CAS> (1,148)
125-46-2

>  <URL> (1,148)
http://selleckchem.com/products/usnic-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/01142513072D

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    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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 31 37  1  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,149)
2120

>  <Formula> (1,149)
C34H30N2O6S

>  <MolWeight> (1,149)
594.6768

>  <Cat> (1,149)
S2501

>  <Name> (1,149)
Pyrantel Pamoate

>  <Synonyms> (1,149)
Pyrantel Embonate

>  <Target> (1,149)
Parasite

>  <Form> (1,149)
salt

>  <CAS> (1,149)
22204-24-6

>  <URL> (1,149)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/01142513072D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
2122

>  <Formula> (1,150)
C3H8ClNO2S

>  <MolWeight> (1,150)
157.61912

>  <Cat> (1,150)
S4815

>  <Name> (1,150)
L-Cysteine HCl

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Others

>  <Form> (1,150)
hydrochloride

>  <CAS> (1,150)
52-89-1

>  <URL> (1,150)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/01142513072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,151)
2123

>  <Formula> (1,151)
C11H8I3N2NaO4

>  <MolWeight> (1,151)
635.8954

>  <Cat> (1,151)
S4816

>  <Name> (1,151)
Diatrizoate sodium

>  <Synonyms> (1,151)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,151)
Others

>  <Form> (1,151)
sodium

>  <CAS> (1,151)
737-31-5

>  <URL> (1,151)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
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  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
2124

>  <Formula> (1,152)
C7H5NO3S

>  <MolWeight> (1,152)
183.1845

>  <Cat> (1,152)
S4819

>  <Name> (1,152)
Saccharin

>  <Synonyms> (1,152)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,152)
Others

>  <Form> (1,152)
free base

>  <CAS> (1,152)
81-07-2

>  <URL> (1,152)
http://selleckchem.com/products/saccharin.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
2127

>  <Formula> (1,153)
C15H15NO3

>  <MolWeight> (1,153)
257.2845

>  <Cat> (1,153)
S4832

>  <Name> (1,153)
Tolmetin

>  <Synonyms> (1,153)
Tolectin

>  <Target> (1,153)
Immunology & Inflammation related

>  <Form> (1,153)
free base

>  <CAS> (1,153)
26171-23-3

>  <URL> (1,153)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,154)
2128

>  <Formula> (1,154)
C16H13Cl2NO4

>  <MolWeight> (1,154)
354.18472

>  <Cat> (1,154)
S4835

>  <Name> (1,154)
Aceclofenac

>  <Synonyms> (1,154)
Preservex, Airtal

>  <Target> (1,154)
Immunology & Inflammation related

>  <Form> (1,154)
free base

>  <CAS> (1,154)
89796-99-6

>  <URL> (1,154)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
2129

>  <Formula> (1,155)
C21H25ClFN3O3

>  <MolWeight> (1,155)
421.8929032

>  <Cat> (1,155)
S4839

>  <Name> (1,155)
Mosapride

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
5-HT Receptor

>  <CAS> (1,155)
112885-41-3

>  <URL> (1,155)
http://selleckchem.com/products/mosapride.html

$$$$
S4861 Oxindole.cdx
csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
2131

>  <Formula> (1,156)
C8H7NO

>  <MolWeight> (1,156)
133.14728

>  <Cat> (1,156)
S4861

>  <Name> (1,156)
Oxindole

>  <Synonyms> (1,156)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,156)
Bacterial,HIV

>  <Form> (1,156)
free base

>  <CAS> (1,156)
59-48-3

>  <URL> (1,156)
http://selleckchem.com/products/oxindole.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.1414    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9911    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4824    2.6693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4193    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8117    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.3881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 30  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,157)
2133

>  <Formula> (1,157)
C18H15Cl2N5O5S3

>  <MolWeight> (1,157)
548.4432

>  <Cat> (1,157)
S4874

>  <Name> (1,157)
Cefazedone

>  <Synonyms> (1,157)
Refosporen, Cefazedonum

>  <Target> (1,157)
Bacterial

>  <Form> (1,157)
free base

>  <CAS> (1,157)
56187-47-4

>  <URL> (1,157)
http://selleckchem.com/products/cefazedone.html

$$$$
S4875 Cephapirin Benzathine.cdx
csChFnd80/01142513072D

 76 81  0  0  0  0  0  0  0  0999 V2000
    9.7267   11.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7300   12.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9538   10.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   11.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3143   12.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9417   13.4177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104   11.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9538    9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   10.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   13.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154   12.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3220   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464    8.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1696    8.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   13.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5344   11.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   14.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   12.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   10.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.9876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9574   11.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    9.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   14.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   16.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   17.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2623    6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2623    5.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4748    4.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6872    5.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6872    6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4748    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8954    7.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1037    6.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3119    7.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5201    6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,158)
2134

>  <Formula> (1,158)
C50H54N8O12S4

>  <MolWeight> (1,158)
1087.27016

>  <Cat> (1,158)
S4875

>  <Name> (1,158)
Cephapirin Benzathine

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Bacterial

>  <Form> (1,158)
salt

>  <CAS> (1,158)
97468-37-6

>  <URL> (1,158)
http://selleckchem.com/products/cephapirin-benzathine.html

$$$$
S4882 Resorantel.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,159)
2135

>  <Formula> (1,159)
C13H10BrNO3

>  <MolWeight> (1,159)
308.1274

>  <Cat> (1,159)
S4882

>  <Name> (1,159)
Resorantel

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Parasite

>  <Form> (1,159)
free base

>  <CAS> (1,159)
20788-07-2

>  <URL> (1,159)
http://selleckchem.com/products/resorantel.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/01142513072D

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    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,160)
2137

>  <Formula> (1,160)
C7H16N4O4S2

>  <MolWeight> (1,160)
284.35634

>  <Cat> (1,160)
S4885

>  <Name> (1,160)
Taurolidine

>  <Synonyms> (1,160)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,160)
Antibiotics,Bacterial

>  <Form> (1,160)
free base

>  <CAS> (1,160)
19388-87-5

>  <URL> (1,160)
http://selleckchem.com/products/taurolidine.html

$$$$
S4886 Menbutone.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8518    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,161)
2138

>  <Formula> (1,161)
C15H14O4

>  <MolWeight> (1,161)
258.26926

>  <Cat> (1,161)
S4886

>  <Name> (1,161)
Menbutone

>  <Synonyms> (1,161)
Genabilin, Naftobil, Genabilic acid

>  <Target> (1,161)
Others

>  <CAS> (1,161)
3562-99-0

>  <URL> (1,161)
http://selleckchem.com/products/menbutone.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7603    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
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M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,162)
2140

>  <Formula> (1,162)
C6H8O6

>  <MolWeight> (1,162)
176.12412

>  <Cat> (1,162)
S4894

>  <Name> (1,162)
D-Glucurone

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Others

>  <Form> (1,162)
free base

>  <CAS> (1,162)
32449-92-6

>  <URL> (1,162)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
2142

>  <Formula> (1,163)
C10H9ClN4O2S

>  <MolWeight> (1,163)
284.72206

>  <Cat> (1,163)
S4898

>  <Name> (1,163)
Sulfalozine sodium

>  <Synonyms> (1,163)
Sulfaclozine sodium, Sulfachlopryrazine sodium

>  <Target> (1,163)
Parasite

>  <Form> (1,163)
free base

>  <CAS> (1,163)
102-65-8

>  <URL> (1,163)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
2143

>  <Formula> (1,164)
C7H7KO5S

>  <MolWeight> (1,164)
242.29078

>  <Cat> (1,164)
S4899

>  <Name> (1,164)
Sulfogaiacol

>  <Synonyms> (1,164)
Guaiacolsulfonate

>  <Target> (1,164)
Others

>  <CAS> (1,164)
1321-14-8

>  <URL> (1,164)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,165)
2145

>  <Formula> (1,165)
C15H26O

>  <MolWeight> (1,165)
222.36634

>  <Cat> (1,165)
S4938

>  <Name> (1,165)
Cedrol

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
P450 (e.g. CYP17)

>  <Form> (1,165)
free base

>  <CAS> (1,165)
77-53-2

>  <URL> (1,165)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
2147

>  <Formula> (1,166)
C9H12O4

>  <MolWeight> (1,166)
184.18918

>  <Cat> (1,166)
S4942

>  <Name> (1,166)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (1,166)
Syringic alcohol, Syringyl alcohol

>  <Target> (1,166)
Antiviral

>  <Form> (1,166)
free base

>  <CAS> (1,166)
530-56-3

>  <URL> (1,166)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
2148

>  <Formula> (1,167)
C7H6O4

>  <MolWeight> (1,167)
154.12014

>  <Cat> (1,167)
S4946

>  <Name> (1,167)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (1,167)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic acid

>  <Target> (1,167)
Anti-infection

>  <Form> (1,167)
free base

>  <CAS> (1,167)
303-38-8

>  <URL> (1,167)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
2150

>  <Formula> (1,168)
C9H9N

>  <MolWeight> (1,168)
131.17446

>  <Cat> (1,168)
S4959

>  <Name> (1,168)
Skatole

>  <Synonyms> (1,168)
3-methylindole, Scatole

>  <Target> (1,168)
Bacterial

>  <CAS> (1,168)
83-34-1

>  <URL> (1,168)
http://selleckchem.com/products/skatole.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
2155

>  <Formula> (1,169)
C10H8O4

>  <MolWeight> (1,169)
192.16812

>  <Cat> (1,169)
S4966

>  <Name> (1,169)
4-Methylesculetin

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (1,169)
free base

>  <CAS> (1,169)
529-84-0

>  <URL> (1,169)
http://selleckchem.com/products/methylesculetin.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    3.5029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 11 15  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,170)
2159

>  <Formula> (1,170)
C13H6Cl5NO3

>  <MolWeight> (1,170)
401.45664

>  <Cat> (1,170)
S5017

>  <Name> (1,170)
Oxyclozanide

>  <Synonyms> (1,170)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (1,170)
Parasite

>  <Form> (1,170)
free base

>  <CAS> (1,170)
2277-92-1

>  <URL> (1,170)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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 10 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
2160

>  <Formula> (1,171)
C18H17NO3

>  <MolWeight> (1,171)
295.33248

>  <Cat> (1,171)
S5019

>  <Name> (1,171)
Indobufen

>  <Synonyms> (1,171)
Ibustrin, K 3920

>  <Target> (1,171)
COX

>  <Form> (1,171)
free base

>  <CAS> (1,171)
63610-08-2

>  <URL> (1,171)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8090    3.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1651    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1651    1.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    4.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3627    2.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6428    6.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    5.5707    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2034    5.6131    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2 20  1  1  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 11 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,172)
2161

>  <Formula> (1,172)
C12H14NNaO5S

>  <MolWeight> (1,172)
307.29803

>  <Cat> (1,172)
S4847

>  <Name> (1,172)
Faropenem Sodium

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
Antibiotics

>  <Form> (1,172)
sodium

>  <CAS> (1,172)
122547-49-3

>  <URL> (1,172)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/01142513072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0171    2.3096    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8464    0.0413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4364    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    7.1613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    6.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0323    6.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    2.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0758    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6511    2.9838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  2  0  0  0  0
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 29 36  1  0  0  0  0
 26 27  1  0  0  0  0
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  8 39  1  6  0  0  0
 10 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,173)
2162

>  <Formula> (1,173)
C20H18N6Na2O7S4

>  <MolWeight> (1,173)
628.63246

>  <Cat> (1,173)
S4870

>  <Name> (1,173)
Cefodizime Sodium

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Antibiotics

>  <Form> (1,173)
disodium salt

>  <CAS> (1,173)
86329-79-5

>  <URL> (1,173)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/01142513072D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
2164

>  <Formula> (1,174)
C25H36Cl2N2O3

>  <MolWeight> (1,174)
483.47094

>  <Cat> (1,174)
S5020

>  <Name> (1,174)
Tilorone dihydrochloride

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Antiviral,IFN

>  <Form> (1,174)
dihydrochloride

>  <CAS> (1,174)
27591-69-1

>  <URL> (1,174)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,175)
2166

>  <Formula> (1,175)
C19H18N6O6

>  <MolWeight> (1,175)
426.38282

>  <Cat> (1,175)
S4866

>  <Name> (1,175)
Nicarbazin

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
Parasite

>  <Form> (1,175)
salt

>  <CAS> (1,175)
330-95-0

>  <URL> (1,175)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/01142513072D

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    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,176)
2167

>  <Formula> (1,176)
C15H12O2

>  <MolWeight> (1,176)
224.25458

>  <Cat> (1,176)
S4937

>  <Name> (1,176)
4'-Hydroxychalcone

>  <Synonyms> (1,176)
P-Cinnamoylphenol

>  <Target> (1,176)
NF-¦ÊB

>  <Form> (1,176)
free base

>  <CAS> (1,176)
2657-25-2

>  <URL> (1,176)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/01142513072D

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    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,177)
2168

>  <Formula> (1,177)
C11H12N4O3S

>  <MolWeight> (1,177)
280.30298

>  <Cat> (1,177)
S4976

>  <Name> (1,177)
Sulfalene (SMPZ)

>  <Synonyms> (1,177)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,177)
Others

>  <Form> (1,177)
free base

>  <CAS> (1,177)
152-47-6

>  <URL> (1,177)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
2170

>  <Formula> (1,178)
C6H8O2

>  <MolWeight> (1,178)
112.12652

>  <Cat> (1,178)
S4983

>  <Name> (1,178)
Sorbic acid

>  <Synonyms> (1,178)
2,4-Hexadienoic acid

>  <Target> (1,178)
Bacterial

>  <Form> (1,178)
free base

>  <CAS> (1,178)
110-44-1

>  <URL> (1,178)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/01142513072D

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    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
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  3  2  2  0  0  0  0
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 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 10 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
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 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
 28 25  2  0  0  0  0
 26 28  1  0  0  0  0
 29 26  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 34 33  1  0  0  0  0
 37 33  1  0  0  0  0
 38 33  1  0  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 39 36  1  0  0  0  0
 41 40  1  0  0  0  0
 43 40  2  0  0  0  0
 47 40  1  0  0  0  0
 44 41  2  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  0  0  0  0
 42 50  1  0  0  0  0
 49 44  1  0  0  0  0
 48 45  2  0  0  0  0
 46 48  1  0  0  0  0
 49 46  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 54 53  1  0  0  0  0
 56 53  2  0  0  0  0
 60 53  1  0  0  0  0
 57 54  2  0  0  0  0
 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 55 63  1  0  0  0  0
 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
 77 73  1  0  0  0  0
 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
2171

>  <Formula> (1,179)
C52H78N10O17

>  <MolWeight> (1,179)
1115.23252

>  <Cat> (1,179)
S5016

>  <Name> (1,179)
Isoprinosine

>  <Synonyms> (1,179)
Inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,179)
Antiviral,Immunology & Inflammation related

>  <Form> (1,179)
salt

>  <CAS> (1,179)
36703-88-5

>  <URL> (1,179)
http://selleckchem.com/products/isoprinosine.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/01142513072D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475   19.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   12.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 65  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 18  1  6  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  1  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
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 23 18  1  0  0  0  0
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 31 24  1  1  0  0  0
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 30 36  1  0  0  0  0
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 40 34  1  0  0  0  0
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 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  6  0  0  0
 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (1,180)
2175

>  <Formula> (1,180)
C47H80O18

>  <MolWeight> (1,180)
933.1273

>  <Cat> (1,180)
S3785

>  <Name> (1,180)
Notoginsenoside R1

>  <Synonyms> (1,180)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (1,180)
Akt,ERK,PAI-1,PI3K

>  <Form> (1,180)
free base

>  <CAS> (1,180)
80418-24-2

>  <URL> (1,180)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
2176

>  <Formula> (1,181)
C7H6O3

>  <MolWeight> (1,181)
138.12074

>  <Cat> (1,181)
S3952

>  <Name> (1,181)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,181)
protocatechuic aldehyde

>  <Target> (1,181)
Others

>  <Form> (1,181)
free base

>  <CAS> (1,181)
139-85-5

>  <URL> (1,181)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
2178

>  <Formula> (1,182)
C9H10O4

>  <MolWeight> (1,182)
182.1733

>  <Cat> (1,182)
S3969

>  <Name> (1,182)
Veratric acid

>  <Synonyms> (1,182)
3,4-Dimethoxybenzoic acid

>  <Target> (1,182)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (1,182)
free base

>  <CAS> (1,182)
93-07-2

>  <URL> (1,182)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3971 Fusidine.cdx
csChFnd80/01142513072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
2180

>  <Formula> (1,183)
C31H48O6

>  <MolWeight> (1,183)
516.70922

>  <Cat> (1,183)
S3971

>  <Name> (1,183)
Fusidine

>  <Synonyms> (1,183)
Fusidic Acid

>  <Target> (1,183)
Antibiotics

>  <Form> (1,183)
free base

>  <CAS> (1,183)
6990-06-3

>  <URL> (1,183)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 18 19  1  0  0  0  0
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  2 20  1  6  0  0  0
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 18 23  1  1  0  0  0
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M  END
>  <Mol_ID> (1,184)
2181

>  <Formula> (1,184)
C18H33ClN2O5S

>  <MolWeight> (1,184)
424.98302

>  <Cat> (1,184)
S2830

>  <Name> (1,184)
Clindamycin

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Bacterial

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
18323-44-9

>  <URL> (1,184)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 10  4  1  0  0  0  0
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 15 13  1  6  0  0  0
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M  END
>  <Mol_ID> (1,185)
2182

>  <Formula> (1,185)
C18H34Cl2N2O5S

>  <MolWeight> (1,185)
461.44396

>  <Cat> (1,185)
S2457

>  <Name> (1,185)
Clindamycin HCl

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Bacterial

>  <Form> (1,185)
Hydrochloride

>  <CAS> (1,185)
21462-39-5

>  <URL> (1,185)
http://selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

$$$$
GW 5074.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
2184

>  <Formula> (1,186)
C15H8Br2INO2

>  <MolWeight> (1,186)
520.94199

>  <Cat> (1,186)
S2872

>  <Name> (1,186)
GW5074

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Apoptosis related,Raf

>  <Form> (1,186)
free base

>  <CAS> (1,186)
220904-83-6

>  <URL> (1,186)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
2185

>  <Formula> (1,187)
C20H28O2

>  <MolWeight> (1,187)
300.43512

>  <Cat> (1,187)
S1379

>  <Name> (1,187)
Isotretinoin

>  <Synonyms> (1,187)
13-cis retinoic acid

>  <Target> (1,187)
Hydroxylase

>  <Form> (1,187)
free base

>  <CAS> (1,187)
4759-48-2

>  <URL> (1,187)
http://selleckchem.com/products/Isotretinoin.html

$$$$
spiramycin.cdx
csChFnd80/01142513072D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6741    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  6  0  0  0
 28 22  1  1  0  0  0
 29 27  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,188)
2187

>  <Formula> (1,188)
C43H74N2O14

>  <MolWeight> (1,188)
843.05266

>  <Cat> (1,188)
S4082

>  <Name> (1,188)
Spiramycin

>  <Synonyms> (1,188)
Formacidine

>  <Target> (1,188)
Antibiotics

>  <Form> (1,188)
free base

>  <CAS> (1,188)
8025-81-8

>  <URL> (1,188)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/01142513072D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
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 42 43  1  0  0  0  0
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M  END
>  <Mol_ID> (1,189)
2188

>  <Formula> (1,189)
C29H36O15

>  <MolWeight> (1,189)
624.58714

>  <Cat> (1,189)
S2323

>  <Name> (1,189)
Methyl-Hesperidin

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
Akt,PKC

>  <Form> (1,189)
free base

>  <CAS> (1,189)
11013-97-1

>  <URL> (1,189)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
2192

>  <Formula> (1,190)
C15H14O6

>  <MolWeight> (1,190)
290.26806

>  <Cat> (1,190)
S4722

>  <Name> (1,190)
(+)-Catechin

>  <Synonyms> (1,190)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (1,190)
Antioxidant

>  <Form> (1,190)
free base

>  <CAS> (1,190)
154-23-4

>  <URL> (1,190)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/01142513072D

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    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,191)
2193

>  <Formula> (1,191)
C21H18O12

>  <MolWeight> (1,191)
462.36042

>  <Cat> (1,191)
S3810

>  <Name> (1,191)
Scutellarin

>  <Synonyms> (1,191)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,191)
Akt,NF-¦ÊB,STAT

>  <Form> (1,191)
free base

>  <CAS> (1,191)
27740-01-8

>  <URL> (1,191)
http://selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9899    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2669    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    3.9930    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  1  0  0  0
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  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
A   14
;
M  END
>  <Mol_ID> (1,192)
2194

>  <Formula> (1,192)
C5H6ClNO5RRu

>  <MolWeight> (1,192)
296.62784

>  <Cat> (1,192)
S7448

>  <Name> (1,192)
CORM-3

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Immunology & Inflammation related

>  <Form> (1,192)
free base

>  <CAS> (1,192)
475473-26-8

>  <URL> (1,192)
http://selleckchem.com/products/corm-3.html

$$$$
PQ 401.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
2200

>  <Formula> (1,193)
C18H16ClN3O2

>  <MolWeight> (1,193)
341.79154

>  <Cat> (1,193)
S8003

>  <Name> (1,193)
PQ 401

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
IGF-1R

>  <Form> (1,193)
free base

>  <CAS> (1,193)
196868-63-0

>  <URL> (1,193)
http://selleckchem.com/products/pq-401.html

$$$$
AP26113.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 34  1  0  0  0  0
 29 32  1  0  0  0  0
 22 26  1  0  0  0  0
  7 19  1  0  0  0  0
  4 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
2202

>  <Formula> (1,194)
C26H34ClN6O2P

>  <MolWeight> (1,194)
529.013921

>  <Cat> (1,194)
S7000

>  <Name> (1,194)
AP26113-analog (ALK-IN-1)

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
ALK,EGFR

>  <Form> (1,194)
free base

>  <CAS> (1,194)
1197958-12-5

>  <URL> (1,194)
http://selleckchem.com/products/ap26113.html

$$$$
IPI-145.cdx
csChFnd80/01142513072D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    3.6373    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (1,196)
Birinapant (TL32711)

>  <Synonyms> (1,196)
TL32711

>  <Target> (1,196)
Apoptosis related,HIV,IAP

>  <Form> (1,196)
free base

>  <CAS> (1,196)
1260251-31-7

>  <URL> (1,196)
http://selleckchem.com/products/birinapant-tl32711.html

$$$$
STATTIC.cdx
csChFnd80/01142513072D

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free base

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19983-44-9

>  <URL> (1,197)
http://selleckchem.com/products/stattic.html

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AMG-517.cdx
csChFnd80/01142513072D

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TRP Channel

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free base

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659730-32-2

>  <URL> (1,198)
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,199)
2214

>  <Formula> (1,199)
C9H12N2O5

>  <MolWeight> (1,199)
228.20198

>  <Cat> (1,199)
S7113

>  <Name> (1,199)
Zebularine (NSC 309132)

>  <Synonyms> (1,199)
4-Deoxyuridine

>  <Target> (1,199)
DNA Methyltransferase

>  <Form> (1,199)
free base

>  <CAS> (1,199)
3690-10-6

>  <URL> (1,199)
http://selleckchem.com/products/zebularine.html

$$$$
Embelin.cdx
csChFnd80/01142513072D

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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,200)
2217

>  <Formula> (1,200)
C17H26O4

>  <MolWeight> (1,200)
294.38594

>  <Cat> (1,200)
S7025

>  <Name> (1,200)
Embelin

>  <Synonyms> (1,200)
Embelic Acid, NSC 91874

>  <Target> (1,200)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (1,200)
free base

>  <CAS> (1,200)
550-24-3

>  <URL> (1,200)
http://selleckchem.com/products/embelin.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,201)
2220

>  <Formula> (1,201)
C20H32O5

>  <MolWeight> (1,201)
352.46508

>  <Cat> (1,201)
S3003

>  <Name> (1,201)
Prostaglandin E2 (PGE2)

>  <Synonyms> (1,201)
Dinoprostone,Prepidil

>  <Target> (1,201)
PGES,Prostaglandin Receptor

>  <Form> (1,201)
free base

>  <CAS> (1,201)
363-24-6

>  <URL> (1,201)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Nxy-059.cdx
csChFnd80/01142513072D

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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,202)
2221

>  <Formula> (1,202)
C11H13NNa2O7S2

>  <MolWeight> (1,202)
381.33296

>  <Cat> (1,202)
S6002

>  <Name> (1,202)
Disufenton sodium

>  <Synonyms> (1,202)
NXY-059, Cerovive

>  <Target> (1,202)
Others

>  <Form> (1,202)
Disodium salt

>  <CAS> (1,202)
168021-79-2

>  <URL> (1,202)
http://selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,203)
2223

>  <Formula> (1,203)
C19H12F4N4O2

>  <MolWeight> (1,203)
404.3177928

>  <Cat> (1,203)
S6005

>  <Name> (1,203)
VX-702

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
p38 MAPK

>  <Form> (1,203)
free base

>  <CAS> (1,203)
745833-23-2

>  <URL> (1,203)
http://selleckchem.com/products/VX-702.html

$$$$
NLG-919.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,204)
2227

>  <Formula> (1,204)
C18H22N2O

>  <MolWeight> (1,204)
282.38008

>  <Cat> (1,204)
S7111

>  <Name> (1,204)
IDO-IN-2

>  <Synonyms> (1,204)
RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (1,204)
IDO/TDO

>  <Form> (1,204)
free base

>  <CAS> (1,204)
1402836-58-1

>  <URL> (1,204)
http://selleckchem.com/products/nlg919.html

$$$$
E-64.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,205)
2230

>  <Formula> (1,205)
C15H27N5O5

>  <MolWeight> (1,205)
357.40538

>  <Cat> (1,205)
S7379

>  <Name> (1,205)
E-64

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,205)
free base

>  <CAS> (1,205)
66701-25-5

>  <URL> (1,205)
http://selleckchem.com/products/e-64.html

$$$$
CPI-169.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,206)
2232

>  <Formula> (1,206)
C27H36N4O5S

>  <MolWeight> (1,206)
528.66354

>  <Cat> (1,206)
S7616

>  <Name> (1,206)
CPI-169

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
EZH1/2,Histone Methyltransferase

>  <Form> (1,206)
free base

>  <CAS> (1,206)
1450655-76-1

>  <URL> (1,206)
http://selleckchem.com/products/cpi-169.html

$$$$
BI-847325.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,207)
2234

>  <Formula> (1,207)
C29H28N4O2

>  <MolWeight> (1,207)
464.55822

>  <Cat> (1,207)
S7843

>  <Name> (1,207)
BI-847325

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Aurora Kinase,MEK

>  <Form> (1,207)
free base

>  <CAS> (1,207)
1207293-36-4

>  <URL> (1,207)
http://selleckchem.com/products/bi-847325.html

$$$$
AZ5104.cdx
csChFnd80/01142513072D

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>  <Formula> (1,208)
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>  <Cat> (1,208)
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>  <Name> (1,208)
AZ5104

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
EGFR

>  <Form> (1,208)
free base

>  <CAS> (1,208)
1421373-98-9

>  <URL> (1,208)
http://selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,209)
2236

>  <Formula> (1,209)
C21H22O5

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>  <Cat> (1,209)
S7889

>  <Name> (1,209)
Xanthohumol

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,209)
free base

>  <CAS> (1,209)
6754-58-1

>  <URL> (1,209)
http://selleckchem.com/products/xanthohumol.html

$$$$
NPS-1034.cdx
csChFnd80/01142513072D

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2240

>  <Formula> (1,210)
C31H23F2N5O3

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>  <Cat> (1,210)
S7669

>  <Name> (1,210)
NPS-1034

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Axl,c-Met

>  <Form> (1,210)
free base

>  <CAS> (1,210)
1221713-92-3

>  <URL> (1,210)
http://selleckchem.com/products/nps-1034.html

$$$$
GDC0623.cdx
csChFnd80/01142513072D

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>  <Formula> (1,211)
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>  <MolWeight> (1,211)
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>  <Cat> (1,211)
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>  <Name> (1,211)
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>  <Synonyms> (1,211)
G-868

>  <Target> (1,211)
MEK

>  <Form> (1,211)
free base

>  <CAS> (1,211)
1168091-68-6

>  <URL> (1,211)
http://selleckchem.com/products/gdc-0623.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/01142513072D

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 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,212)
2249

>  <Formula> (1,212)
C18H23N5NaO8P

>  <MolWeight> (1,212)
491.367451

>  <Cat> (1,212)
S7858

>  <Name> (1,212)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,212)
dbcAMP

>  <Target> (1,212)
PDE,PKA

>  <Form> (1,212)
sodium salt

>  <CAS> (1,212)
16980-89-5

>  <URL> (1,212)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    5.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,213)
2250

>  <Formula> (1,213)
C21H27N3O5

>  <MolWeight> (1,213)
401.45618

>  <Cat> (1,213)
S4382

>  <Name> (1,213)
Pyrilamine Maleate

>  <Synonyms> (1,213)
Mepyramine Maleate

>  <Target> (1,213)
Histamine Receptor

>  <Form> (1,213)
maleate

>  <CAS> (1,213)
59-33-6

>  <URL> (1,213)
https://www.selleckchem.com/products/pyrilamine-maleate.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
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  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,214)
2253

>  <Formula> (1,214)
C11H13BrFN7O4S

>  <MolWeight> (1,214)
438.2328232

>  <Cat> (1,214)
S7910

>  <Name> (1,214)
Epacadostat (INCB024360)

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
IDO/TDO

>  <Form> (1,214)
free base

>  <CAS> (1,214)
1204669-58-8

>  <URL> (1,214)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,215)
2255

>  <Formula> (1,215)
C11H10Cl2N4

>  <MolWeight> (1,215)
269.1299

>  <Cat> (1,215)
S7631

>  <Name> (1,215)
TH287

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
MTH1,NUDIX

>  <Form> (1,215)
free base

>  <CAS> (1,215)
1609960-30-6

>  <URL> (1,215)
http://selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,216)
2258

>  <Formula> (1,216)
C8H6N2S3

>  <MolWeight> (1,216)
226.34164

>  <Cat> (1,216)
S7864

>  <Name> (1,216)
Oltipraz

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Nrf2

>  <Form> (1,216)
free base

>  <CAS> (1,216)
64224-21-1

>  <URL> (1,216)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
2259

>  <Formula> (1,217)
C28H32O6

>  <MolWeight> (1,217)
464.55008

>  <Cat> (1,217)
S7259

>  <Name> (1,217)
FLLL32

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
IFN,Interleukins,JAK

>  <Form> (1,217)
free base

>  <CAS> (1,217)
1226895-15-3

>  <URL> (1,217)
http://selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/01142513072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0543    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2686    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6941    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8418    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    7.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6815    7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    7.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958    7.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3207    7.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312    7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7455    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    6.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    4.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    9.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9561    7.7325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1704    7.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828    7.7358    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.9523    9.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9598    6.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    0.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  6  0  0  0
  5 27  1  1  0  0  0
  3 28  1  1  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 16 31  1  6  0  0  0
  2 32  1  6  0  0  0
 22 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  2  0  0  0  0
  6 39  1  6  0  0  0
 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
2261

>  <Formula> (1,218)
C26H44NNaO6S

>  <MolWeight> (1,218)
521.68543

>  <Cat> (1,218)
S7896

>  <Name> (1,218)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Anti-infection

>  <Form> (1,218)
sodium salt

>  <CAS> (1,218)
35807-85-3

>  <URL> (1,218)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7493    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
2263

>  <Formula> (1,219)
C25H31N3O4

>  <MolWeight> (1,219)
437.53134

>  <Cat> (1,219)
S7656

>  <Name> (1,219)
CPI-360

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
EZH1/2,Histone Methyltransferase

>  <Form> (1,219)
free base

>  <CAS> (1,219)
1802175-06-9

>  <URL> (1,219)
http://selleckchem.com/products/cpi-360.html

$$$$
Oleuropein.cdx
csChFnd80/01142513072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,220)
2266

>  <Formula> (1,220)
C25H32O13

>  <MolWeight> (1,220)
540.51378

>  <Cat> (1,220)
S7867

>  <Name> (1,220)
Oleuropein

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,220)
free base

>  <CAS> (1,220)
32619-42-4

>  <URL> (1,220)
http://selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,221)
2269

>  <Formula> (1,221)
C20H18FNO4

>  <MolWeight> (1,221)
355.3596232

>  <Cat> (1,221)
S7262

>  <Name> (1,221)
Vidofludimus

>  <Synonyms> (1,221)
SC12267, 4SC-101

>  <Target> (1,221)
COVID-19,Dehydrogenase

>  <Form> (1,221)
free base

>  <CAS> (1,221)
717824-30-1

>  <URL> (1,221)
http://selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,222)
2270

>  <Formula> (1,222)
C25H29N3O3

>  <MolWeight> (1,222)
419.51606

>  <Cat> (1,222)
S7912

>  <Name> (1,222)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
PD-1/PD-L1

>  <Form> (1,222)
free base

>  <CAS> (1,222)
1675203-84-5

>  <URL> (1,222)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
SB239063.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,223)
2275

>  <Formula> (1,223)
C20H21FN4O2

>  <MolWeight> (1,223)
368.4047432

>  <Cat> (1,223)
S7741

>  <Name> (1,223)
SB239063

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
p38 MAPK

>  <Form> (1,223)
free base

>  <CAS> (1,223)
193551-21-2

>  <URL> (1,223)
http://selleckchem.com/products/sb239063.html

$$$$
PF 04418948.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,224)
2277

>  <Formula> (1,224)
C23H20FNO5

>  <MolWeight> (1,224)
409.4070032

>  <Cat> (1,224)
S7211

>  <Name> (1,224)
PF-04418948

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Prostaglandin Receptor

>  <Form> (1,224)
free base

>  <CAS> (1,224)
1078166-57-0

>  <URL> (1,224)
http://selleckchem.com/products/pf-04418948.html

$$$$

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>  <Mol_ID> (1,225)
2279

>  <Formula> (1,225)
C17H16N2O3

>  <MolWeight> (1,225)
296.32054

>  <Cat> (1,225)
S7667

>  <Name> (1,225)
SU5402

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
FGFR,PDGFR,VEGFR

>  <Form> (1,225)
free base

>  <CAS> (1,225)
215543-92-3

>  <URL> (1,225)
http://selleckchem.com/products/su5402.html

$$$$
UNC2025.cdx
csChFnd80/01142513072D

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M  CFW  38 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,226)
2281

>  <Formula> (1,226)
C28H41ClN6O

>  <MolWeight> (1,226)
513.11774

>  <Cat> (1,226)
S7576

>  <Name> (1,226)
UNC2025 HCl

>  <Synonyms> (1,226)
UNC2025 hydrochloride

>  <Target> (1,226)
Axl,FLT3,Mertk,Tyro3

>  <Form> (1,226)
hydrochloride salt

>  <CAS> (1,226)
2070015-17-5

>  <URL> (1,226)
http://selleckchem.com/products/unc-2025.html

$$$$
ONC201.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,227)
2283

>  <Formula> (1,227)
C24H26N4O

>  <MolWeight> (1,227)
386.48944

>  <Cat> (1,227)
S7963

>  <Name> (1,227)
TIC10 (ONC201)

>  <Synonyms> (1,227)
ONC201

>  <Target> (1,227)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (1,227)
free base

>  <CAS> (1,227)
1616632-77-9

>  <URL> (1,227)
http://selleckchem.com/products/tic-10.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,228)
2285

>  <Formula> (1,228)
C18H12BrN3O3

>  <MolWeight> (1,228)
398.21018

>  <Cat> (1,228)
S7915

>  <Name> (1,228)
BIO-acetoxime

>  <Synonyms> (1,228)
GSK-3 Inhibitor X

>  <Target> (1,228)
GSK-3

>  <Form> (1,228)
free base

>  <CAS> (1,228)
667463-85-6

>  <URL> (1,228)
http://selleckchem.com/products/bio-acetoxime.html

$$$$
SirReal2.cdx
csChFnd80/01142513072D

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  5 19  1  1  0  0  0
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 28 26  1  0  0  0  0
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 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 63 58  1  0  0  0  0
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 59 65  1  1  0  0  0
 60 66  1  1  0  0  0
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 68 41  1  1  0  0  0
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 73 68  1  0  0  0  0
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 73 75  1  6  0  0  0
 71 76  1  6  0  0  0
 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
2291

>  <Formula> (1,232)
C52H86O21

>  <MolWeight> (1,232)
1047.22664

>  <Cat> (1,232)
S5151

>  <Name> (1,232)
Gypenoside

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Antioxidant

>  <CAS> (1,232)
15588-68-8

>  <URL> (1,232)
http://selleckchem.com/products/gypenoside.html

$$$$
S5121 Phytol.cdx
csChFnd80/01142513072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
2294

>  <Formula> (1,233)
C20H40O

>  <MolWeight> (1,233)
296.531

>  <Cat> (1,233)
S5121

>  <Name> (1,233)
Phytol

>  <Synonyms> (1,233)
Trans-Phytol

>  <Target> (1,233)
PPAR

>  <Form> (1,233)
free base

>  <CAS> (1,233)
150-86-7

>  <URL> (1,233)
http://selleckchem.com/products/phytol.html

$$$$
S5138 Citral.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
2296

>  <Formula> (1,234)
C10H16O

>  <MolWeight> (1,234)
152.23344

>  <Cat> (1,234)
S5138

>  <Name> (1,234)
Citral

>  <Synonyms> (1,234)
Geranialdehyde

>  <Target> (1,234)
Immunology & Inflammation related

>  <Form> (1,234)
free base

>  <CAS> (1,234)
5392-40-5

>  <URL> (1,234)
http://selleckchem.com/products/citral.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
2299

>  <Formula> (1,235)
C8H8O3

>  <MolWeight> (1,235)
152.14732

>  <Cat> (1,235)
S3756

>  <Name> (1,235)
Methyl salicylate

>  <Synonyms> (1,235)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,235)
TRP Channel

>  <Form> (1,235)
free base

>  <CAS> (1,235)
119-36-8

>  <URL> (1,235)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
2300

>  <Formula> (1,236)
C9H8O

>  <MolWeight> (1,236)
132.15922

>  <Cat> (1,236)
S3763

>  <Name> (1,236)
Cinnamaldehyde

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
TRP Channel

>  <Form> (1,236)
free base

>  <CAS> (1,236)
14371-10-9

>  <URL> (1,236)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
2303

>  <Formula> (1,237)
C10H14O

>  <MolWeight> (1,237)
150.21756

>  <Cat> (1,237)
S3788

>  <Name> (1,237)
Carvacrol

>  <Synonyms> (1,237)
cymophenol

>  <Target> (1,237)
AChR

>  <Form> (1,237)
free base

>  <CAS> (1,237)
499-75-2

>  <URL> (1,237)
http://selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,238)
2306

>  <Formula> (1,238)
C6H10OS2

>  <MolWeight> (1,238)
162.273

>  <Cat> (1,238)
S3860

>  <Name> (1,238)
Allicin

>  <Synonyms> (1,238)
diallyl thiosulfinate

>  <Target> (1,238)
Fungal

>  <Form> (1,238)
free base

>  <CAS> (1,238)
539-86-6

>  <URL> (1,238)
http://selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
2307

>  <Formula> (1,239)
C16H30O

>  <MolWeight> (1,239)
238.4088

>  <Cat> (1,239)
S3871

>  <Name> (1,239)
Muscone

>  <Synonyms> (1,239)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,239)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (1,239)
free base

>  <CAS> (1,239)
541-91-3

>  <URL> (1,239)
http://selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/01142513072D

 43 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,240)
2309

>  <Formula> (1,240)
C30H26O13

>  <MolWeight> (1,240)
594.51964

>  <Cat> (1,240)
S5105

>  <Name> (1,240)
Proanthocyanidins

>  <Synonyms> (1,240)
condensed tannins

>  <Target> (1,240)
Bacterial

>  <Form> (1,240)
free base

>  <CAS> (1,240)
20347-71-1

>  <URL> (1,240)
http://selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,241)
2310

>  <Formula> (1,241)
C12H20O2

>  <MolWeight> (1,241)
196.286

>  <Cat> (1,241)
S3893

>  <Name> (1,241)
Bornyl acetate

>  <Synonyms> (1,241)
Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,241)
Immunology & Inflammation related

>  <Form> (1,241)
free base

>  <CAS> (1,241)
76-49-3

>  <URL> (1,241)
http://selleckchem.com/products/bornyl-acetate.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,242)
2311

>  <Formula> (1,242)
C17H15N9

>  <MolWeight> (1,242)
345.3613

>  <Cat> (1,242)
S7674

>  <Name> (1,242)
Savolitinib (AZD6094)

>  <Synonyms> (1,242)
HMPL-504, Volitinib

>  <Target> (1,242)
c-Met

>  <Form> (1,242)
free base

>  <CAS> (1,242)
1313725-88-0

>  <URL> (1,242)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,243)
2312

>  <Formula> (1,243)
C18H24O

>  <MolWeight> (1,243)
256.38256

>  <Cat> (1,243)
S3813

>  <Name> (1,243)
Bakuchiol

>  <Synonyms> (1,243)
(S)-(+)-Bakuchiol

>  <Target> (1,243)
Immunology & Inflammation related

>  <Form> (1,243)
free base

>  <CAS> (1,243)
10309-37-2

>  <URL> (1,243)
http://selleckchem.com/products/bakuchiol.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,244)
2318

>  <Formula> (1,244)
C15H11ClN2OS

>  <MolWeight> (1,244)
302.77864

>  <Cat> (1,244)
S7176

>  <Name> (1,244)
SKI II

>  <Synonyms> (1,244)
SphK-I2

>  <Target> (1,244)
SPHK

>  <Form> (1,244)
free base

>  <CAS> (1,244)
312636-16-1

>  <URL> (1,244)
http://selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,245)
2319

>  <Formula> (1,245)
C17H15BrF2N4O3

>  <MolWeight> (1,245)
441.2268064

>  <Cat> (1,245)
S7007

>  <Name> (1,245)
Binimetinib (MEK162)

>  <Synonyms> (1,245)
ARRY-162,ARRY-438162

>  <Target> (1,245)
Apoptosis related,Autophagy,MEK

>  <Form> (1,245)
free base

>  <CAS> (1,245)
606143-89-9

>  <URL> (1,245)
http://selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/01142513072D

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 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,246)
2320

>  <Formula> (1,246)
C16H24O4

>  <MolWeight> (1,246)
280.35936

>  <Cat> (1,246)
S7046

>  <Name> (1,246)
Brefeldin A

>  <Synonyms> (1,246)
BFA, Cyanein, Decumbin

>  <Target> (1,246)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (1,246)
free base

>  <CAS> (1,246)
20350-15-6

>  <URL> (1,246)
http://selleckchem.com/products/brefeldin-a.html

$$$$
SC144.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,247)
2323

>  <Formula> (1,247)
C16H11FN6O

>  <MolWeight> (1,247)
322.2965432

>  <Cat> (1,247)
S7124

>  <Name> (1,247)
SC144

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
P-gp

>  <Form> (1,247)
free base

>  <CAS> (1,247)
895158-95-9

>  <URL> (1,247)
http://selleckchem.com/products/sc144.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,248)
2325

>  <Formula> (1,248)
C22H22ClN5O2

>  <MolWeight> (1,248)
423.89538

>  <Cat> (1,248)
S7189

>  <Name> (1,248)
Molibresib (I-BET-762)

>  <Synonyms> (1,248)
GSK525762, GSK525762A

>  <Target> (1,248)
Epigenetic Reader Domain

>  <Form> (1,248)
free base

>  <CAS> (1,248)
1260907-17-2

>  <URL> (1,248)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,249)
2326

>  <Formula> (1,249)
C16H10BrN3O2

>  <MolWeight> (1,249)
356.1735

>  <Cat> (1,249)
S7198

>  <Name> (1,249)
BIO

>  <Synonyms> (1,249)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,249)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,249)
free base

>  <CAS> (1,249)
667463-62-9

>  <URL> (1,249)
http://selleckchem.com/products/bio.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,250)
2329

>  <Formula> (1,250)
C17H13N5

>  <MolWeight> (1,250)
287.31862

>  <Cat> (1,250)
S7223

>  <Name> (1,250)
RepSox (E-616452)

>  <Synonyms> (1,250)
SJN 2511,ALK5 Inhibitor II

>  <Target> (1,250)
TGF-beta/Smad

>  <Form> (1,250)
free base

>  <CAS> (1,250)
446859-33-2

>  <URL> (1,250)
http://selleckchem.com/products/repsox.html

$$$$
AZD2858.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,251)
2332

>  <Formula> (1,251)
C21H23N7O3S

>  <MolWeight> (1,251)
453.51742

>  <Cat> (1,251)
S7253

>  <Name> (1,251)
AZD2858

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
GSK-3

>  <Form> (1,251)
free base

>  <CAS> (1,251)
486424-20-8

>  <URL> (1,251)
http://selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,252)
2334

>  <Formula> (1,252)
C23H26ClNO

>  <MolWeight> (1,252)
367.91164

>  <Cat> (1,252)
S8004

>  <Name> (1,252)
ZM 39923 HCl

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
JAK

>  <Form> (1,252)
HCl

>  <CAS> (1,252)
1021868-92-7

>  <URL> (1,252)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
AZD1981.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,253)
2337

>  <Formula> (1,253)
C19H17ClN2O3S

>  <MolWeight> (1,253)
388.86788

>  <Cat> (1,253)
S7263

>  <Name> (1,253)
AZD1981

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
GPR

>  <Form> (1,253)
free base

>  <CAS> (1,253)
802904-66-1

>  <URL> (1,253)
http://selleckchem.com/products/azd1981.html

$$$$
CZC24832.cdx
csChFnd80/01142513072D

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EGFR

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1374640-70-6

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1333151-73-7

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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
2348

>  <Formula> (1,258)
C13H10N2

>  <MolWeight> (1,258)
194.2319

>  <Cat> (1,258)
S4303

>  <Name> (1,258)
9-Aminoacridine

>  <Synonyms> (1,258)
Aminacrine

>  <Target> (1,258)
Anti-infection

>  <Form> (1,258)
free base

>  <CAS> (1,258)
90-45-9

>  <URL> (1,258)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
benzthiazide.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
2353

>  <Formula> (1,259)
C15H14ClN3O4S3

>  <MolWeight> (1,259)
431.93736

>  <Cat> (1,259)
S4308

>  <Name> (1,259)
Benzthiazide

>  <Synonyms> (1,259)
Benzothiazide

>  <Target> (1,259)
Others

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
91-33-8

>  <URL> (1,259)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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 21 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
2354

>  <Formula> (1,260)
C28H29NO4

>  <MolWeight> (1,260)
443.53416

>  <Cat> (1,260)
S4389

>  <Name> (1,260)
Bephenium Hydroxynaphthoate

>  <Synonyms> (1,260)
NSC 759245

>  <Target> (1,260)
AChR,Parasite

>  <Form> (1,260)
hydroxynaphthoa

>  <CAS> (1,260)
3818-50-6

>  <URL> (1,260)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
carbadox.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (1,261)
2356

>  <Formula> (1,261)
C11H10N4O4

>  <MolWeight> (1,261)
262.2215

>  <Cat> (1,261)
S4312

>  <Name> (1,261)
Carbadox

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Others

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
6804-07-5

>  <URL> (1,261)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/01142513072D

 45 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,262)
2357

>  <Formula> (1,262)
C34H48Na2O7

>  <MolWeight> (1,262)
614.72026

>  <Cat> (1,262)
S4368

>  <Name> (1,262)
Carbenoxolone Sodium

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Others

>  <Form> (1,262)
disodiuM

>  <CAS> (1,262)
7421-40-1

>  <URL> (1,262)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cephapirin sodium.cdx
csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0155    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2171    6.5969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    6.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9709    8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    9.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    8.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   10.5730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   13.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,263)
2358

>  <Formula> (1,263)
C17H16N3NaO6S2

>  <MolWeight> (1,263)
445.44521

>  <Cat> (1,263)
S4393

>  <Name> (1,263)
Cephapirin Sodium

>  <Synonyms> (1,263)
Cefapirin Sodium

>  <Target> (1,263)
Antibiotics,Bacterial

>  <Form> (1,263)
sodium

>  <CAS> (1,263)
24356-60-3

>  <URL> (1,263)
http://selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4202    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,264)
2359

>  <Formula> (1,264)
C12H10N2O5

>  <MolWeight> (1,264)
262.2182

>  <Cat> (1,264)
S4361

>  <Name> (1,264)
Cinoxacin

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Bacterial

>  <CAS> (1,264)
28657-80-9

>  <URL> (1,264)
http://selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    9.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    4.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
2360

>  <Formula> (1,265)
C21H26Cl2O

>  <MolWeight> (1,265)
365.33654

>  <Cat> (1,265)
S4394

>  <Name> (1,265)
Clofoctol

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Others

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
37693-01-9

>  <URL> (1,265)
http://www.selleckchem.com/products/clofoctol.html

$$$$
ethoxzolamide.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.4007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
2363

>  <Formula> (1,266)
C9H10N2O3S2

>  <MolWeight> (1,266)
258.3173

>  <Cat> (1,266)
S4326

>  <Name> (1,266)
Ethoxzolamide

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Carbonic Anhydrase

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
452-35-7

>  <URL> (1,266)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093    7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   10.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.4918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0302    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
2365

>  <Formula> (1,267)
C19H18Cl2N2O4

>  <MolWeight> (1,267)
409.26322

>  <Cat> (1,267)
S4362

>  <Name> (1,267)
Glafenine HCl

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Others

>  <Form> (1,267)
hydrochloride

>  <CAS> (1,267)
65513-72-6

>  <URL> (1,267)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,268)
2367

>  <Formula> (1,268)
C14H25NO6S

>  <MolWeight> (1,268)
335.4164

>  <Cat> (1,268)
S4330

>  <Name> (1,268)
Isoetharine Mesylate

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
Others

>  <Form> (1,268)
mesylate

>  <CAS> (1,268)
7279-75-6

>  <URL> (1,268)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
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M  END
>  <Mol_ID> (1,269)
2368

>  <Formula> (1,269)
C14H13N3O5S

>  <MolWeight> (1,269)
335.33512

>  <Cat> (1,269)
S4398

>  <Name> (1,269)
Isoxicam

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Others

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
34552-84-6

>  <URL> (1,269)
http://www.selleckchem.com/products/isoxicam.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/01142513072D

 35 34  0  0  0  0  0  0  0  0999 V2000
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    4.8940   12.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,270)
2372

>  <Formula> (1,270)
C22H36N2O10S

>  <MolWeight> (1,270)
520.59364

>  <Cat> (1,270)
S4335

>  <Name> (1,270)
Metaproterenol Sulfate

>  <Synonyms> (1,270)
Orciprenaline Sulfate

>  <Target> (1,270)
Others

>  <Form> (1,270)
sulfate

>  <CAS> (1,270)
5874-97-5

>  <URL> (1,270)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
meticrane.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  2 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,271)
2374

>  <Formula> (1,271)
C10H13NO4S2

>  <MolWeight> (1,271)
275.34452

>  <Cat> (1,271)
S4339

>  <Name> (1,271)
Meticrane

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Chloride Channel,Sodium Channel

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
1084-65-7

>  <URL> (1,271)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9987    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6380    2.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.7873    6.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  2  0  0  0  0
  8 19  2  0  0  0  0
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 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
2375

>  <Formula> (1,272)
C22H38O5

>  <MolWeight> (1,272)
382.53412

>  <Cat> (1,272)
S4415

>  <Name> (1,272)
Misoprostol

>  <Synonyms> (1,272)
SC-29333

>  <Target> (1,272)
PGES,Prostaglandin Receptor

>  <CAS> (1,272)
59122-46-2

>  <URL> (1,272)
http://selleckchem.com/products/misoprostol.html

$$$$
nifenazone.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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C17H16N4O2

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308.33454

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>  <Name> (1,273)
Nifenazone

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Others

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
2139-47-1

>  <URL> (1,273)
http://www.selleckchem.com/products/nifenazone.html

$$$$
untitled.cdx
csChFnd80/01142513072D

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2378

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C26H41NO10

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S4402

>  <Name> (1,274)
Oxeladin Citrate

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OL

>  <Target> (1,274)
Others

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citrate

>  <CAS> (1,274)
52432-72-1

>  <URL> (1,274)
http://www.selleckchem.com/products/oxeladin-citrate.html

$$$$
pasiniazid.cdx
csChFnd80/01142513072D

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2379

>  <Formula> (1,275)
C13H14N4O4

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290.27466

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S4404

>  <Name> (1,275)
Pasiniazid

>  <Synonyms> (1,275)
Paraniazide,Pasiniazide

>  <Target> (1,275)
Bacterial

>  <Form> (1,275)
Isonicotinic

>  <CAS> (1,275)
2066-89-9

>  <URL> (1,275)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/01142513072D

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>  <Formula> (1,276)
C13H18N4O3

>  <MolWeight> (1,276)
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>  <Cat> (1,276)
S4345

>  <Name> (1,276)
Pentoxifylline

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
PDE

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
6493-05-6

>  <URL> (1,276)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
phthalylsulfacetamide.cdx
csChFnd80/01142513072D

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2381

>  <Formula> (1,277)
C16H14N2O6S

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>  <Cat> (1,277)
S4365

>  <Name> (1,277)
Phthalylsulfacetamide

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
Others

>  <Form> (1,277)
Free Base

>  <CAS> (1,277)
131-69-1

>  <URL> (1,277)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
pimozide.cdx
csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
2382

>  <Formula> (1,278)
C28H29F2N3O

>  <MolWeight> (1,278)
461.5461664

>  <Cat> (1,278)
S4358

>  <Name> (1,278)
Pimozide

>  <Synonyms> (1,278)
Orap, R6238

>  <Target> (1,278)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
2062-78-4

>  <URL> (1,278)
http://www.selleckchem.com/products/pimozide.html

$$$$
procodazole.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,279)
2384

>  <Formula> (1,279)
C10H10N2O2

>  <MolWeight> (1,279)
190.1986

>  <Cat> (1,279)
S4408

>  <Name> (1,279)
Procodazole

>  <Synonyms> (1,279)
Propazol, 2-Benzimidazolepropionic acid, 3-(1H-benzimidazole-2) propanoic acid

>  <Target> (1,279)
Antiviral,Bacterial

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
23249-97-0

>  <URL> (1,279)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
2389

>  <Formula> (1,280)
C32H41NO2

>  <MolWeight> (1,280)
471.67344

>  <Cat> (1,280)
S4353

>  <Name> (1,280)
Terfenadine

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
50679-08-8

>  <URL> (1,280)
http://www.selleckchem.com/products/terfenadine.html

$$$$
IOWH 032.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3401    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9094    2.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2636    4.8232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,281)
2392

>  <Formula> (1,281)
C22H15Br2N3O4

>  <MolWeight> (1,281)
545.1802

>  <Cat> (1,281)
S7329

>  <Name> (1,281)
IOWH032

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
CFTR

>  <Form> (1,281)
free base

>  <CAS> (1,281)
1191252-49-9

>  <URL> (1,281)
http://selleckchem.com/products/iowh032.html

$$$$
XL019.cdx
csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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521-78-8

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848318-25-2

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    9.6829    4.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
2405

>  <Formula> (1,286)
C15H10Cl2N2O2S

>  <MolWeight> (1,286)
353.2231

>  <Cat> (1,286)
S7162

>  <Name> (1,286)
Mdivi-1

>  <Synonyms> (1,286)
Mitochondrial division inhibitor 1

>  <Target> (1,286)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (1,286)
free base

>  <CAS> (1,286)
338967-87-6

>  <URL> (1,286)
http://selleckchem.com/products/mdivi-1.html

$$$$
JSH-23.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  7  9  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
2409

>  <Formula> (1,287)
C16H20N2

>  <MolWeight> (1,287)
240.3434

>  <Cat> (1,287)
S7351

>  <Name> (1,287)
JSH-23

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
NF-¦ÊB

>  <Form> (1,287)
free base

>  <CAS> (1,287)
749886-87-1

>  <URL> (1,287)
http://selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    6.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6459    9.6543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8579    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0018    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    5.6361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 10  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  5  1  0  0  0  0
 15  4  2  0  0  0  0
 21  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
 20  8  2  0  0  0  0
 26  8  1  0  0  0  0
 22  9  1  0  0  0  0
 13 10  1  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 27 12  2  0  0  0  0
 25 13  2  0  0  0  0
 16 23  1  0  0  0  0
 25 20  1  0  0  0  0
 32 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  2  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 31 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
2410

>  <Formula> (1,288)
C21H16ClF3N4O3

>  <MolWeight> (1,288)
464.8249496

>  <Cat> (1,288)
S7397

>  <Name> (1,288)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,288)
NSC-724772,BAY 43-9006

>  <Target> (1,288)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
284461-73-0

>  <URL> (1,288)
http://selleckchem.com/products/sorafenib.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
2419

>  <Formula> (1,289)
C17H16O4

>  <MolWeight> (1,289)
284.30654

>  <Cat> (1,289)
S7414

>  <Name> (1,289)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (1,289)
CAPE, Phenylethyl Caffeate

>  <Target> (1,289)
NF-¦ÊB

>  <Form> (1,289)
free base

>  <CAS> (1,289)
104594-70-9

>  <URL> (1,289)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
SGC-CBP30.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9233    5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    7.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7074    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 29 25  2  0  0  0  0
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 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
2426

>  <Formula> (1,290)
C28H33ClN4O3

>  <MolWeight> (1,290)
509.03962

>  <Cat> (1,290)
S7256

>  <Name> (1,290)
SGC-CBP30

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,290)
free base

>  <CAS> (1,290)
1613695-14-9

>  <URL> (1,290)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9176    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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iodide

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442632-72-6

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1164470-53-4

>  <URL> (1,297)
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>  <MolWeight> (1,305)
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S7523

>  <Name> (1,305)
Entospletinib (GS-9973)

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
Syk

>  <Form> (1,305)
free base

>  <CAS> (1,305)
1229208-44-9

>  <URL> (1,305)
http://selleckchem.com/products/gs-9973.html

$$$$
DMH1.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,306)
2466

>  <Formula> (1,306)
C24H20N4O

>  <MolWeight> (1,306)
380.4418

>  <Cat> (1,306)
S7146

>  <Name> (1,306)
DMH1

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
Autophagy,TGF-beta/Smad

>  <Form> (1,306)
free base

>  <CAS> (1,306)
1206711-16-1

>  <URL> (1,306)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,307)
2467

>  <Formula> (1,307)
C25H22N6

>  <MolWeight> (1,307)
406.48238

>  <Cat> (1,307)
S7147

>  <Name> (1,307)
LDN-212854

>  <Synonyms> (1,307)
BMP Inhibitor III

>  <Target> (1,307)
TGF-beta/Smad

>  <Form> (1,307)
free base

>  <CAS> (1,307)
1432597-26-6

>  <URL> (1,307)
http://selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,308)
2469

>  <Formula> (1,308)
C11H9FN6

>  <MolWeight> (1,308)
244.2277632

>  <Cat> (1,308)
S7421

>  <Name> (1,308)
CGP 57380

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (1,308)
free base

>  <CAS> (1,308)
522629-08-9

>  <URL> (1,308)
http://selleckchem.com/products/cgp57380.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,309)
2471

>  <Formula> (1,309)
C6H9NO5

>  <MolWeight> (1,309)
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>  <Cat> (1,309)
S7483

>  <Name> (1,309)
DMOG

>  <Synonyms> (1,309)
Dimethyloxalylglycine

>  <Target> (1,309)
Autophagy,HIF,Hydroxylase

>  <Form> (1,309)
free base

>  <CAS> (1,309)
89464-63-1

>  <URL> (1,309)
http://selleckchem.com/products/dmog.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,310)
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>  <Formula> (1,310)
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>  <MolWeight> (1,310)
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>  <Cat> (1,310)
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>  <Name> (1,310)
Osimertinib (AZD9291)

>  <Synonyms> (1,310)
Mereletinib

>  <Target> (1,310)
EGFR

>  <Form> (1,310)
free base

>  <CAS> (1,310)
1421373-65-0

>  <URL> (1,310)
http://selleckchem.com/products/azd9291.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
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>  <Mol_ID> (1,311)
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>  <Formula> (1,311)
C43H69NO12

>  <MolWeight> (1,311)
792.00746

>  <Cat> (1,311)
S7411

>  <Name> (1,311)
Ascomycin (FK520)

>  <Synonyms> (1,311)
FR 900520, Immunomycin

>  <Target> (1,311)
Anti-infection

>  <Form> (1,311)
free base

>  <CAS> (1,311)
104987-12-4

>  <URL> (1,311)
http://selleckchem.com/products/ascomycin-fk520.html

$$$$
SC75741.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,312)
2494

>  <Formula> (1,312)
C29H23N7O2S2

>  <MolWeight> (1,312)
565.66862

>  <Cat> (1,312)
S7273

>  <Name> (1,312)
SC75741

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Influenza Virus,NF-¦ÊB

>  <Form> (1,312)
free base

>  <CAS> (1,312)
913822-46-5

>  <URL> (1,312)
http://selleckchem.com/products/sc75741.html

$$$$
AZD9668.cdx
csChFnd80/01142513072D

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Avelestat

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Serine Protease

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free base

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848141-11-7

>  <URL> (1,313)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/01142513072D

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Darapladib (SB-480848)

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
Phospholipase (e.g. PLA)

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free base

>  <CAS> (1,314)
356057-34-6

>  <URL> (1,314)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$
UNC2881.cdx
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>  <MolWeight> (1,315)
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>  <Cat> (1,315)
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>  <Name> (1,315)
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>  <Synonyms> (1,315)
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>  <Target> (1,315)
Axl,Mertk,Tyro3

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free base

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1493764-08-1

>  <URL> (1,315)
http://selleckchem.com/products/unc2881.html

$$$$

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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
2499

>  <Formula> (1,316)
C27H32ClNO4S

>  <MolWeight> (1,316)
502.06528

>  <Cat> (1,316)
S7177

>  <Name> (1,316)
PF-543 hydrochloride

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Apoptosis related,Autophagy,SPHK

>  <Form> (1,316)
hydrochloride

>  <CAS> (1,316)
1706522-79-3

>  <URL> (1,316)
http://selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,317)
2500

>  <Formula> (1,317)
C21H21N3O2S

>  <MolWeight> (1,317)
379.47534

>  <Cat> (1,317)
S7104

>  <Name> (1,317)
AZD1208

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
Apoptosis related,Autophagy,Pim

>  <Form> (1,317)
free base

>  <CAS> (1,317)
1204144-28-4

>  <URL> (1,317)
http://selleckchem.com/products/azd-1208.html

$$$$
XMD8-92.cdx
csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,318)
2508

>  <Formula> (1,318)
C26H30N6O3

>  <MolWeight> (1,318)
474.5548

>  <Cat> (1,318)
S7525

>  <Name> (1,318)
XMD8-92

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Epigenetic Reader Domain,ERK

>  <Form> (1,318)
free base

>  <CAS> (1,318)
1234480-50-2

>  <URL> (1,318)
http://selleckchem.com/products/xmd8-92.html

$$$$
CGI1746 .cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,319)
2511

>  <Formula> (1,319)
C34H37N5O4

>  <MolWeight> (1,319)
579.68868

>  <Cat> (1,319)
S7051

>  <Name> (1,319)
CGI1746

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
BTK

>  <Form> (1,319)
free base

>  <CAS> (1,319)
910232-84-7

>  <URL> (1,319)
http://selleckchem.com/products/cgi1746.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/01142513072D

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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,320)
2514

>  <Formula> (1,320)
C8H11ClFNO2S

>  <MolWeight> (1,320)
239.6948432

>  <Cat> (1,320)
S7378

>  <Name> (1,320)
AEBSF HCl

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
Serine Protease

>  <Form> (1,320)
Hydrochloride

>  <CAS> (1,320)
30827-99-7

>  <URL> (1,320)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
2515

>  <Formula> (1,321)
C19H17Cl3N4O3

>  <MolWeight> (1,321)
455.72228

>  <Cat> (1,321)
S7429

>  <Name> (1,321)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
MALT

>  <Form> (1,321)
free base

>  <CAS> (1,321)
1047953-91-2

>  <URL> (1,321)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,322)
2516

>  <Formula> (1,322)
C26H37N5O5

>  <MolWeight> (1,322)
499.60248

>  <Cat> (1,322)
S7434

>  <Name> (1,322)
TAPI-1

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Immunology & Inflammation related,MMP

>  <Form> (1,322)
free base

>  <CAS> (1,322)
171235-71-5

>  <URL> (1,322)
http://selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,323)
2518

>  <Formula> (1,323)
C19H18ClN5OS

>  <MolWeight> (1,323)
399.89712

>  <Cat> (1,323)
S7304

>  <Name> (1,323)
CPI-203

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Epigenetic Reader Domain

>  <Form> (1,323)
free base

>  <CAS> (1,323)
1446144-04-2

>  <URL> (1,323)
http://selleckchem.com/products/cpi-203.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/01142513072D

 32 30  0  0  0  0  0  0  0  0999 V2000
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,324)
2520

>  <Formula> (1,324)
C20H38N6O4R

>  <MolWeight> (1,324)
426.55352

>  <Cat> (1,324)
S7380

>  <Name> (1,324)
Leupeptin Hemisulfate

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (1,324)
sulfate

>  <CAS> (1,324)
103476-89-7

>  <URL> (1,324)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/01142513072D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,325)
2521

>  <Formula> (1,325)
C22H31Cl2N7O5

>  <MolWeight> (1,325)
544.43144

>  <Cat> (1,325)
S7417

>  <Name> (1,325)
Puromycin (CL13900) 2HCl

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,325)
Dihydrochloride

>  <CAS> (1,325)
58-58-2

>  <URL> (1,325)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
BAY57-1293.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,326)
2523

>  <Formula> (1,326)
C18H18N4O3S2

>  <MolWeight> (1,326)
402.49052

>  <Cat> (1,326)
S7546

>  <Name> (1,326)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,326)
AIC316

>  <Target> (1,326)
DNA/RNA Synthesis,HSV

>  <Form> (1,326)
free base

>  <CAS> (1,326)
348086-71-5

>  <URL> (1,326)
http://selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,327)
2524

>  <Formula> (1,327)
C18H13N7

>  <MolWeight> (1,327)
327.34272

>  <Cat> (1,327)
S7524

>  <Name> (1,327)
FR 180204

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
ERK

>  <Form> (1,327)
free base

>  <CAS> (1,327)
865362-74-9

>  <URL> (1,327)
http://selleckchem.com/products/fr180204.html

$$$$
HO-3867.cdx
csChFnd80/01142513072D

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 28 32  1  0  0  0  0
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 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
2527

>  <Formula> (1,328)
C28H30F2N2O2

>  <MolWeight> (1,328)
464.5468064

>  <Cat> (1,328)
S7501

>  <Name> (1,328)
HO-3867

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Apoptosis related,STAT

>  <Form> (1,328)
free base

>  <CAS> (1,328)
1172133-28-6

>  <URL> (1,328)
http://selleckchem.com/products/ho-3867.html

$$$$
Pepstatin A.cdx
csChFnd80/01142513072D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
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 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
2529

>  <Formula> (1,329)
C34H63N5O9

>  <MolWeight> (1,329)
685.89212

>  <Cat> (1,329)
S7381

>  <Name> (1,329)
Pepstatin A

>  <Synonyms> (1,329)
Pepstatin

>  <Target> (1,329)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (1,329)
free base

>  <CAS> (1,329)
26305-03-3

>  <URL> (1,329)
http://selleckchem.com/products/pepstatin-a.html

$$$$
BAY 87-2243.cdx
csChFnd80/01142513072D

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    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,330)
2531

>  <Formula> (1,330)
C26H26F3N7O2

>  <MolWeight> (1,330)
525.5255496

>  <Cat> (1,330)
S7309

>  <Name> (1,330)
BAY 87-2243

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
1227158-85-1

>  <URL> (1,330)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SH-4-54.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,331)
2534

>  <Formula> (1,331)
C29H27F5N2O5S

>  <MolWeight> (1,331)
610.592096

>  <Cat> (1,331)
S7337

>  <Name> (1,331)
SH-4-54

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
STAT

>  <Form> (1,331)
free base

>  <CAS> (1,331)
1456632-40-8

>  <URL> (1,331)
http://selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,332)
2535

>  <Formula> (1,332)
C52H79N5O12

>  <MolWeight> (1,332)
966.20996

>  <Cat> (1,332)
S7091

>  <Name> (1,332)
Zotarolimus (ABT-578)

>  <Synonyms> (1,332)
A 179578

>  <Target> (1,332)
FKBP,mTOR

>  <Form> (1,332)
free base

>  <CAS> (1,332)
221877-54-9

>  <URL> (1,332)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
WH-4-023.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,333)
2538

>  <Formula> (1,333)
C32H36N6O4

>  <MolWeight> (1,333)
568.66604

>  <Cat> (1,333)
S7565

>  <Name> (1,333)
WH-4-023

>  <Synonyms> (1,333)
KIN001-112, KIN112, Dual LCK/SRC inhibitor

>  <Target> (1,333)
SIK,Src

>  <Form> (1,333)
free base

>  <CAS> (1,333)
837422-57-8

>  <URL> (1,333)
http://selleckchem.com/products/wh-4-023.html

$$$$
N6022.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,334)
2539

>  <Formula> (1,334)
C24H22N4O3

>  <MolWeight> (1,334)
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>  <Cat> (1,334)
S7589

>  <Name> (1,334)
N6022

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Others

>  <Form> (1,334)
free base

>  <CAS> (1,334)
1208315-24-5

>  <URL> (1,334)
http://selleckchem.com/products/n6022.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,335)
2540

>  <Formula> (1,335)
C23H34N3Na2O10P

>  <MolWeight> (1,335)
589.483461

>  <Cat> (1,335)
S7382

>  <Name> (1,335)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
RAAS

>  <Form> (1,335)
Disodium Salt

>  <CAS> (1,335)
164204-38-0

>  <URL> (1,335)
http://selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,336)
2541

>  <Formula> (1,336)
C19H17NO3

>  <MolWeight> (1,336)
307.34318

>  <Cat> (1,336)
S7310

>  <Name> (1,336)
SF1670

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
PTEN

>  <Form> (1,336)
free base

>  <CAS> (1,336)
345630-40-2

>  <URL> (1,336)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,337)
2542

>  <Formula> (1,337)
C22H20FN3O2

>  <MolWeight> (1,337)
377.4115032

>  <Cat> (1,337)
S7566

>  <Name> (1,337)
IM-12

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
GSK-3

>  <Form> (1,337)
free base

>  <CAS> (1,337)
1129669-05-1

>  <URL> (1,337)
http://selleckchem.com/products/im-12.html

$$$$
INCB024360.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,338)
2551

>  <Formula> (1,338)
C9H7ClFN5O2

>  <MolWeight> (1,338)
271.6355832

>  <Cat> (1,338)
S7587

>  <Name> (1,338)
Epacadostat (INCB024360) analogue

>  <Synonyms> (1,338)
INCB14943

>  <Target> (1,338)
IDO/TDO

>  <Form> (1,338)
free base

>  <CAS> (1,338)
914471-09-3

>  <URL> (1,338)
http://selleckchem.com/products/incb024360.html

$$$$
filgotinib.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,339)
2553

>  <Formula> (1,339)
C21H23N5O3S

>  <MolWeight> (1,339)
425.50402

>  <Cat> (1,339)
S7605

>  <Name> (1,339)
Filgotinib (GLPG0634)

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
JAK

>  <Form> (1,339)
free base

>  <CAS> (1,339)
1206161-97-8

>  <URL> (1,339)
http://selleckchem.com/products/filgotinib.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,340)
2556

>  <Formula> (1,340)
C38H65NO14

>  <MolWeight> (1,340)
759.921

>  <Cat> (1,340)
S7550

>  <Name> (1,340)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,340)
Davercin

>  <Target> (1,340)
Bacterial

>  <Form> (1,340)
free base

>  <CAS> (1,340)
55224-05-0

>  <URL> (1,340)
http://selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
GNF5837.cdx
csChFnd80/01142513072D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,341)
2564

>  <Formula> (1,341)
C28H21F4N5O2

>  <MolWeight> (1,341)
535.4922528

>  <Cat> (1,341)
S7519

>  <Name> (1,341)
GNF-5837

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Trk receptor

>  <Form> (1,341)
free base

>  <CAS> (1,341)
1033769-28-6

>  <URL> (1,341)
http://selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/01142513072D

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FGFR,VEGFR

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1254473-64-7

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Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

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1229582-33-5

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1352608-82-2

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free base

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4727-31-5

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http://selleckchem.com/products/kartogenin.html

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PJ34.cdx
csChFnd80/01142513072D

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PJ34 HCl

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344458-15-7

>  <URL> (1,348)
http://selleckchem.com/products/pj34-hcl.html

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WS3.cdx
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C20H28ClN7O3S

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>  <Name> (1,350)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (1,350)
PRT2070 hydrochloride

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JAK,Syk

>  <Form> (1,350)
hydrochloride

>  <CAS> (1,350)
1369761-01-2

>  <URL> (1,350)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

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CID755673.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,351)
2587

>  <Formula> (1,351)
C12H11NO3

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217.22064

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S7188

>  <Name> (1,351)
CID755673

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
CaMK,PKD

>  <Form> (1,351)
free base

>  <CAS> (1,351)
521937-07-5

>  <URL> (1,351)
http://selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/01142513072D

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2588

>  <Formula> (1,352)
C26H44O4

>  <MolWeight> (1,352)
420.62516

>  <Cat> (1,352)
S7660

>  <Name> (1,352)
Obeticholic Acid

>  <Synonyms> (1,352)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,352)
Autophagy,FXR

>  <Form> (1,352)
free base

>  <CAS> (1,352)
459789-99-2

>  <URL> (1,352)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
SB225002.cdx
csChFnd80/01142513072D

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2590

>  <Formula> (1,353)
C13H10BrN3O4

>  <MolWeight> (1,353)
352.1402

>  <Cat> (1,353)
S7651

>  <Name> (1,353)
SB225002

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
CXCR

>  <Form> (1,353)
free base

>  <CAS> (1,353)
182498-32-4

>  <URL> (1,353)
http://selleckchem.com/products/sb225002.html

$$$$
DTP3.cdx
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>  <Mol_ID> (1,354)
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>  <Formula> (1,354)
C26H35N7O5

>  <MolWeight> (1,354)
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>  <Cat> (1,354)
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>  <Name> (1,354)
DTP3

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (1,354)
free base

>  <CAS> (1,354)
1809784-29-9

>  <URL> (1,354)
http://selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,355)
2595

>  <Formula> (1,355)
C49H54F2N8O6

>  <MolWeight> (1,355)
888.9998664

>  <Cat> (1,355)
S7579

>  <Name> (1,355)
Ledipasvir (GS5885)

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
COVID-19,HCV Protease

>  <Form> (1,355)
free base

>  <CAS> (1,355)
1256388-51-8

>  <URL> (1,355)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,356)
2596

>  <Formula> (1,356)
C18H12F6N6O

>  <MolWeight> (1,356)
442.3178992

>  <Cat> (1,356)
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>  <Name> (1,356)
Verdinexor (KPT-335)

>  <Synonyms> (1,356)
ATG-527

>  <Target> (1,356)
CRM1

>  <Form> (1,356)
free base

>  <CAS> (1,356)
1392136-43-4

>  <URL> (1,356)
http://selleckchem.com/products/verdinexor-kpt-335.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,357)
2599

>  <Formula> (1,357)
C25H23ClN2O3

>  <MolWeight> (1,357)
434.91472

>  <Cat> (1,357)
S7620

>  <Name> (1,357)
GSK1324726A (I-BET726)

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Epigenetic Reader Domain

>  <Form> (1,357)
free base

>  <CAS> (1,357)
1300031-52-0

>  <URL> (1,357)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
PX-478 2HCl.cdx
csChFnd80/01142513072D

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   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,358)
2604

>  <Formula> (1,358)
C13H20Cl4N2O3

>  <MolWeight> (1,358)
394.1215

>  <Cat> (1,358)
S7612

>  <Name> (1,358)
PX-478 2HCl

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Apoptosis related,HIF

>  <Form> (1,358)
dihydrochloride

>  <CAS> (1,358)
685898-44-6

>  <URL> (1,358)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,359)
2605

>  <Formula> (1,359)
C22H22O8

>  <MolWeight> (1,359)
414.40528

>  <Cat> (1,359)
S7668

>  <Name> (1,359)
Picropodophyllin (PPP)

>  <Synonyms> (1,359)
AXL1717

>  <Target> (1,359)
Apoptosis related,IGF-1R

>  <Form> (1,359)
free base

>  <CAS> (1,359)
477-47-4

>  <URL> (1,359)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,360)
2606

>  <Formula> (1,360)
C17H13Cl2NO4

>  <MolWeight> (1,360)
366.19542

>  <Cat> (1,360)
S7679

>  <Name> (1,360)
YK-4-279

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
DNA/RNA Synthesis

>  <Form> (1,360)
free base

>  <CAS> (1,360)
1037184-44-3

>  <URL> (1,360)
http://selleckchem.com/products/yk-4-279.html

$$$$
Piperlongumine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,361)
2610

>  <Formula> (1,361)
C17H19NO5

>  <MolWeight> (1,361)
317.33646

>  <Cat> (1,361)
S7551

>  <Name> (1,361)
Piperlongumine

>  <Synonyms> (1,361)
PPLGM, Piplartine

>  <Target> (1,361)
CRM1,ROS

>  <Form> (1,361)
free base

>  <CAS> (1,361)
20069-09-4

>  <URL> (1,361)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/01142513072D

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>  <Formula> (1,362)
C17H16ClN3O

>  <MolWeight> (1,362)
313.78144

>  <Cat> (1,362)
S7563

>  <Name> (1,362)
AT13148

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (1,362)
free base

>  <CAS> (1,362)
1056901-62-2

>  <URL> (1,362)
http://selleckchem.com/products/at13148.html

$$$$
BMH-21.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,363)
2614

>  <Formula> (1,363)
C21H20N4O2

>  <MolWeight> (1,363)
360.4091

>  <Cat> (1,363)
S7718

>  <Name> (1,363)
BMH-21

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
DNA/RNA Synthesis

>  <Form> (1,363)
free base

>  <CAS> (1,363)
896705-16-1

>  <URL> (1,363)
http://selleckchem.com/products/bmh-21.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,364)
2620

>  <Formula> (1,364)
C23H21Cl2FN4O3

>  <MolWeight> (1,364)
491.3422432

>  <Cat> (1,364)
S7358

>  <Name> (1,364)
Poziotinib (HM781-36B)

>  <Synonyms> (1,364)
NOV120101

>  <Target> (1,364)
Apoptosis related,EGFR,HER2

>  <Form> (1,364)
free base

>  <CAS> (1,364)
1092364-38-9

>  <URL> (1,364)
http://selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
PI-3065.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,365)
2627

>  <Formula> (1,365)
C27H31FN6OS

>  <MolWeight> (1,365)
506.6380432

>  <Cat> (1,365)
S7623

>  <Name> (1,365)
PI-3065

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
PI3K

>  <Form> (1,365)
free base

>  <CAS> (1,365)
955977-50-1

>  <URL> (1,365)
http://selleckchem.com/products/pi-3065.html

$$$$
BAF312 (Siponimod).cdx
csChFnd80/01142513072D

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  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
2628

>  <Formula> (1,366)
C29H35F3N2O3

>  <MolWeight> (1,366)
516.5950096

>  <Cat> (1,366)
S7179

>  <Name> (1,366)
Siponimod (BAF312)

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
S1P Receptor

>  <Form> (1,366)
free base

>  <CAS> (1,366)
1230487-00-9

>  <URL> (1,366)
http://selleckchem.com/products/baf312-siponimod.html

$$$$
FTI 277 HCl.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,367)
2629

>  <Formula> (1,367)
C22H30ClN3O3S2

>  <MolWeight> (1,367)
484.0749

>  <Cat> (1,367)
S7465

>  <Name> (1,367)
FTI 277 HCl

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (1,367)
hydrochloride salt

>  <CAS> (1,367)
180977-34-8

>  <URL> (1,367)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,368)
2630

>  <Formula> (1,368)
C21H19ClN4O2

>  <MolWeight> (1,368)
394.85416

>  <Cat> (1,368)
S7171

>  <Name> (1,368)
Setanaxib (GKT137831)

>  <Synonyms> (1,368)
GKT831

>  <Target> (1,368)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (1,368)
free base

>  <CAS> (1,368)
1218942-37-0

>  <URL> (1,368)
http://selleckchem.com/products/gkt137831.html

$$$$
Bikinin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,369)
2632

>  <Formula> (1,369)
C9H9BrN2O3

>  <MolWeight> (1,369)
273.08336

>  <Cat> (1,369)
S7722

>  <Name> (1,369)
Bikinin

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
GSK-3

>  <Form> (1,369)
free base

>  <CAS> (1,369)
188011-69-0

>  <URL> (1,369)
http://selleckchem.com/products/bikinin.html

$$$$
SD208.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,370)
2634

>  <Formula> (1,370)
C17H10ClFN6

>  <MolWeight> (1,370)
352.7529032

>  <Cat> (1,370)
S7624

>  <Name> (1,370)
SD-208

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
TGF-beta/Smad

>  <Form> (1,370)
free base

>  <CAS> (1,370)
627536-09-8

>  <URL> (1,370)
http://selleckchem.com/products/sd-208.html

$$$$
LDC1267.cdx
csChFnd80/01142513072D

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S7765

>  <Name> (1,374)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (1,374)
CHIR258

>  <Target> (1,374)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (1,374)
Lactate monohydrate

>  <CAS> (1,374)
915769-50-5 (monohydrate)

>  <URL> (1,374)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (1,375)
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>  <Formula> (1,375)
C20H22N4O3S

>  <MolWeight> (1,375)
398.47868

>  <Cat> (1,375)
S7725

>  <Name> (1,375)
BLZ945

>  <Synonyms> (1,375)
Sotuletinib

>  <Target> (1,375)
CSF-1R

>  <Form> (1,375)
free base

>  <CAS> (1,375)
953769-46-5

>  <URL> (1,375)
http://selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,376)
2644

>  <Formula> (1,376)
C20H30N2O4

>  <MolWeight> (1,376)
362.4632

>  <Cat> (1,376)
S7396

>  <Name> (1,376)
Calpeptin

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Apoptosis related,Cysteine Protease

>  <Form> (1,376)
free base

>  <CAS> (1,376)
117591-20-5

>  <URL> (1,376)
http://selleckchem.com/products/calpeptin.html

$$$$
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csChFnd80/01142513072D

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>  <Name> (1,377)
LY2090314

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
GSK-3

>  <Form> (1,377)
free base

>  <CAS> (1,377)
603288-22-8

>  <URL> (1,377)
http://selleckchem.com/products/ly2090314.html

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/01142513072D

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301326-22-7

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>  <Mol_ID> (1,382)
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>  <Formula> (1,382)
C22H21N3O3S

>  <MolWeight> (1,382)
407.48544

>  <Cat> (1,382)
S7745

>  <Name> (1,382)
ANA-12

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Trk receptor

>  <Form> (1,382)
free base

>  <CAS> (1,382)
219766-25-3

>  <URL> (1,382)
http://selleckchem.com/products/ana-12.html

$$$$
LM-3573.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,383)
2656

>  <Formula> (1,383)
C22H28ClN7O3S

>  <MolWeight> (1,383)
506.02082

>  <Cat> (1,383)
S7782

>  <Name> (1,383)
Dasatinib Monohydrate

>  <Synonyms> (1,383)
BMS-354825 Monohydrate

>  <Target> (1,383)
Bcr-Abl,c-Kit,Src

>  <Form> (1,383)
Monohydrate

>  <CAS> (1,383)
863127-77-9

>  <URL> (1,383)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,384)
2657

>  <Formula> (1,384)
C22H27FN4O2

>  <MolWeight> (1,384)
398.4737832

>  <Cat> (1,384)
S7781

>  <Name> (1,384)
Sunitinib (SU11248)

>  <Synonyms> (1,384)
SU11248

>  <Target> (1,384)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (1,384)
free base

>  <CAS> (1,384)
557795-19-4

>  <URL> (1,384)
http://selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,385)
2659

>  <Formula> (1,385)
C22H23N3O4

>  <MolWeight> (1,385)
393.43572

>  <Cat> (1,385)
S7786

>  <Name> (1,385)
Erlotinib (OSI-774)

>  <Synonyms> (1,385)
CP358774, NSC 718781, Tarceva

>  <Target> (1,385)
Autophagy,EGFR

>  <Form> (1,385)
free base

>  <CAS> (1,385)
183321-74-6

>  <URL> (1,385)
http://selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/01142513072D

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EGFR

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free base

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194423-06-8

>  <URL> (1,386)
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$$$$
SRT2104 (GSK2245840).cdx
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Sirtuin

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free base

>  <CAS> (1,387)
1093403-33-8

>  <URL> (1,387)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
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csChFnd80/01142513072D

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850140-73-7

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$$$$
LY2409881.cdx
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trihydrochloride

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946518-60-1

>  <URL> (1,389)
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>  <Target> (1,390)
TGF-beta/Smad

>  <Form> (1,390)
free base

>  <CAS> (1,390)
1627503-67-6

>  <URL> (1,390)
http://selleckchem.com/products/ldn-214117.html

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AZD2932.cdx
csChFnd80/01142513072D

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>  <MolWeight> (1,391)
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>  <Cat> (1,391)
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>  <Name> (1,391)
AZD2932

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
c-Kit,FLT3,PDGFR,VEGFR

>  <Form> (1,391)
free base

>  <CAS> (1,391)
883986-34-3

>  <URL> (1,391)
http://selleckchem.com/products/azd2932.html

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Marimastat (BB-25.cdx
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>  <Mol_ID> (1,392)
2681

>  <Formula> (1,392)
C15H29N3O5

>  <MolWeight> (1,392)
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Marimastat (BB-2516)

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TA2516

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MMP

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free base

>  <CAS> (1,392)
154039-60-8

>  <URL> (1,392)
http://selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/01142513072D

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>  <Formula> (1,393)
C14H19NO4

>  <MolWeight> (1,393)
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>  <Cat> (1,393)
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Anisomycin

>  <Synonyms> (1,393)
Flagecidin, Wuningmeisu C

>  <Target> (1,393)
Apoptosis related,Autophagy,JNK

>  <Form> (1,393)
free base

>  <CAS> (1,393)
22862-76-6

>  <URL> (1,393)
http://selleckchem.com/products/anisomycin.html

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ERK5-IN-1.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,394)
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>  <Formula> (1,394)
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>  <MolWeight> (1,394)
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>  <Cat> (1,394)
S7334

>  <Name> (1,394)
ERK5-IN-1

>  <Synonyms> (1,394)
XMD17-109

>  <Target> (1,394)
ERK

>  <Form> (1,394)
free base

>  <CAS> (1,394)
1435488-37-1

>  <URL> (1,394)
http://selleckchem.com/products/erk5-in-1.html

$$$$
ARRY-614.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,395)
2693

>  <Formula> (1,395)
C31H33FN6O3

>  <MolWeight> (1,395)
556.6305232

>  <Cat> (1,395)
S7799

>  <Name> (1,395)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
p38 MAPK,Tie-2

>  <Form> (1,395)
free base

>  <CAS> (1,395)
945614-12-0

>  <URL> (1,395)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
PLX3397.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,396)
2698

>  <Formula> (1,396)
C20H15ClF3N5

>  <MolWeight> (1,396)
417.8148096

>  <Cat> (1,396)
S7818

>  <Name> (1,396)
Pexidartinib (PLX3397)

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (1,396)
free base

>  <CAS> (1,396)
1029044-16-3

>  <URL> (1,396)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
BVD-523.cdx
csChFnd80/01142513072D

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ERK

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869886-67-9

>  <URL> (1,397)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

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csChFnd80/01142513072D

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Reverse Transcriptase

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free base

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379270-37-8

>  <URL> (1,398)
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$$$$
KC7F2.cdx
csChFnd80/01142513072D

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KC7F2

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N/A

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HIF

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free base

>  <CAS> (1,399)
927822-86-4

>  <URL> (1,399)
http://selleckchem.com/products/kc7f2.html

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csChFnd80/01142513072D

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COVID-19,DNA/RNA Synthesis,Influenza Virus

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free base

>  <CAS> (1,400)
259793-96-9

>  <URL> (1,400)
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ERK

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181223-80-3

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>  <Name> (1,402)
Napabucasin (BBI608)

>  <Synonyms> (1,402)
BBI608

>  <Target> (1,402)
STAT

>  <Form> (1,402)
free base

>  <CAS> (1,402)
83280-65-3

>  <URL> (1,402)
http://selleckchem.com/products/napabucasin.html

$$$$
ASP015K.cdx
csChFnd80/01142513072D

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>  <Formula> (1,403)
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>  <MolWeight> (1,403)
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>  <Cat> (1,403)
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>  <Name> (1,403)
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>  <Synonyms> (1,403)
JNJ-54781532

>  <Target> (1,403)
JAK

>  <Form> (1,403)
free base

>  <CAS> (1,403)
944118-01-8

>  <URL> (1,403)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
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2716

>  <Formula> (1,404)
C31H34F2N6O2

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>  <Cat> (1,404)
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>  <Name> (1,404)
Entrectinib (RXDX-101)

>  <Synonyms> (1,404)
NMS-E628

>  <Target> (1,404)
ALK,Autophagy,ROS1,Trk receptor

>  <Form> (1,404)
free base

>  <CAS> (1,404)
1108743-60-7

>  <URL> (1,404)
http://selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,405)
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>  <Formula> (1,405)
C21H18FN5O5S

>  <MolWeight> (1,405)
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>  <Cat> (1,405)
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>  <Name> (1,405)
Avutometinib

>  <Synonyms> (1,405)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (1,405)
MEK,Raf

>  <Form> (1,405)
free base

>  <CAS> (1,405)
946128-88-7

>  <URL> (1,405)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
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csChFnd80/01142513072D

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>  <Synonyms> (1,406)
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>  <Target> (1,406)
SPHK

>  <Form> (1,406)
free base

>  <CAS> (1,406)
915385-81-8

>  <URL> (1,406)
http://selleckchem.com/products/abc294640.html

$$$$
FIIN-2.cdx
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>  <Formula> (1,407)
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>  <Cat> (1,407)
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>  <Name> (1,407)
FIIN-2

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
FGFR

>  <Form> (1,407)
free base

>  <CAS> (1,407)
1633044-56-0

>  <URL> (1,407)
http://selleckchem.com/products/fiin-2.html

$$$$
VTX-2337.cdx
csChFnd80/01142513072D

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>  <Cat> (1,408)
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>  <Name> (1,408)
Motolimod (VTX-2337)

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
TLR

>  <Form> (1,408)
free base

>  <CAS> (1,408)
926927-61-9

>  <URL> (1,408)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
SW033291-1.cdx
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>  <Formula> (1,409)
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>  <Cat> (1,409)
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>  <Name> (1,409)
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>  <Synonyms> (1,409)
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>  <Target> (1,409)
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>  <Form> (1,409)
free base

>  <CAS> (1,409)
459147-39-8

>  <URL> (1,409)
http://selleckchem.com/products/sw033291.html

$$$$
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csChFnd80/01142513072D

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Fumagillin

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Amebacilin,NSC9168

>  <Target> (1,410)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,410)
free base

>  <CAS> (1,410)
23110-15-8

>  <URL> (1,410)
http://selleckchem.com/products/fumagillin.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (1,411)
2734

>  <Formula> (1,411)
C18H19F3N6O

>  <MolWeight> (1,411)
392.3782696

>  <Cat> (1,411)
S7541

>  <Name> (1,411)
Decernotinib (VX-509)

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
JAK

>  <Form> (1,411)
free base

>  <CAS> (1,411)
944842-54-0

>  <URL> (1,411)
http://selleckchem.com/products/decernotinib-vx-509.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/01142513072D

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>  <Formula> (1,412)
C24H20Cl2FN5O2

>  <MolWeight> (1,412)
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>  <Cat> (1,412)
S7709

>  <Name> (1,412)
VX-11e

>  <Synonyms> (1,412)
VTX-11e, Vertex-11e

>  <Target> (1,412)
ERK

>  <Form> (1,412)
free base

>  <CAS> (1,412)
896720-20-0

>  <URL> (1,412)
http://selleckchem.com/products/vx-11e.html

$$$$
AZD3759.cdx
csChFnd80/01142513072D

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>  <Formula> (1,413)
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>  <Name> (1,413)
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>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
EGFR

>  <Form> (1,413)
free base

>  <CAS> (1,413)
1626387-80-1

>  <URL> (1,413)
http://selleckchem.com/products/azd3759.html

$$$$
PS-1145.cdx
csChFnd80/01142513072D

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I¦ÊB/IKK

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431898-65-6

>  <URL> (1,414)
http://selleckchem.com/products/ps-1145.html

$$$$
D-Luciferin.cdx
csChFnd80/01142513072D

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C11H8N2O3S2

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D-Luciferin

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Firefly luciferin

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Dyes

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free base

>  <CAS> (1,415)
2591-17-5

>  <URL> (1,415)
http://selleckchem.com/products/d-luciferin.html

$$$$
LJI308.cdx
csChFnd80/01142513072D

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2741

>  <Formula> (1,416)
C21H18F2N2O2

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368.3766264

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LJI308

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S6 Kinase

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free base

>  <CAS> (1,416)
1627709-94-7

>  <URL> (1,416)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/01142513072D

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2742

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C12H9ClN2O4

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S7979

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FG-2216

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N/A

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HIF

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free base

>  <CAS> (1,417)
223387-75-5

>  <URL> (1,417)
http://selleckchem.com/products/fg-2216.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/01142513072D

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2747

>  <Formula> (1,418)
C26H24N6O2

>  <MolWeight> (1,418)
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>  <Cat> (1,418)
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>  <Name> (1,418)
Belumosudil (KD025)

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SLx-2119

>  <Target> (1,418)
ROCK

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free base

>  <CAS> (1,418)
911417-87-3

>  <URL> (1,418)
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$$$$
Q-VD-OPh.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,419)
2749

>  <Formula> (1,419)
C26H25F2N3O6

>  <MolWeight> (1,419)
513.4900064

>  <Cat> (1,419)
S7311

>  <Name> (1,419)
Q-VD-Oph

>  <Synonyms> (1,419)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (1,419)
Caspase,HIV

>  <Form> (1,419)
free base

>  <CAS> (1,419)
1135695-98-5

>  <URL> (1,419)
http://selleckchem.com/products/q-vd-oph.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,420)
2752

>  <Formula> (1,420)
C5H13BClNO4S

>  <MolWeight> (1,420)
229.49002

>  <Cat> (1,420)
S7929

>  <Name> (1,420)
BEC HCl

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Arginase

>  <Form> (1,420)
hydrochloride salt

>  <CAS> (1,420)
222638-67-7

>  <URL> (1,420)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,421)
2754

>  <Formula> (1,421)
C29H33NO5

>  <MolWeight> (1,421)
475.57602

>  <Cat> (1,421)
S7911

>  <Name> (1,421)
BMS-1 (PD-1/PD-L1 inhibitor 1)

>  <Synonyms> (1,421)
PD1-PDL1-IN1

>  <Target> (1,421)
PD-1/PD-L1

>  <Form> (1,421)
free base

>  <CAS> (1,421)
1675201-83-8

>  <URL> (1,421)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,422)
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>  <Formula> (1,422)
C22H21F2N3O

>  <MolWeight> (1,422)
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>  <Cat> (1,422)
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>  <Name> (1,422)
LJH685

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
S6 Kinase

>  <Form> (1,422)
free base

>  <CAS> (1,422)
1627710-50-2

>  <URL> (1,422)
http://selleckchem.com/products/ljh685.html

$$$$
MLN2480.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,423)
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>  <Formula> (1,423)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,423)
506.2890896

>  <Cat> (1,423)
S7121

>  <Name> (1,423)
Tovorafenib (MLN2480)

>  <Synonyms> (1,423)
BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (1,423)
Raf

>  <Form> (1,423)
free base

>  <CAS> (1,423)
1096708-71-2

>  <URL> (1,423)
http://selleckchem.com/products/mln2480.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,424)
2763

>  <Formula> (1,424)
C22H22F3N3O3S2

>  <MolWeight> (1,424)
497.5535896

>  <Cat> (1,424)
S7835

>  <Name> (1,424)
I-BRD9

>  <Synonyms> (1,424)
GSK602

>  <Target> (1,424)
Epigenetic Reader Domain

>  <Form> (1,424)
free base

>  <CAS> (1,424)
1714146-59-4

>  <URL> (1,424)
http://selleckchem.com/products/i-brd9-gsk602.html

$$$$
ETC-1002.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,425)
2768

>  <Formula> (1,425)
C19H36O5

>  <MolWeight> (1,425)
344.48614

>  <Cat> (1,425)
S7953

>  <Name> (1,425)
ETC-1002

>  <Synonyms> (1,425)
Bempedoic acid, ESP-55016

>  <Target> (1,425)
AMPK,ATP-citrate lyase,LDL

>  <Form> (1,425)
free base

>  <CAS> (1,425)
738606-46-7

>  <URL> (1,425)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,426)
2769

>  <Formula> (1,426)
C27H25F3N8O2

>  <MolWeight> (1,426)
550.5350096

>  <Cat> (1,426)
S7752

>  <Name> (1,426)
Pluripotin (SC1)

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
ERK,S6 Kinase

>  <Form> (1,426)
free base

>  <CAS> (1,426)
839707-37-8

>  <URL> (1,426)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
PLX7904.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,427)
2771

>  <Formula> (1,427)
C24H22F2N6O3S

>  <MolWeight> (1,427)
512.5316864

>  <Cat> (1,427)
S7964

>  <Name> (1,427)
PLX7904

>  <Synonyms> (1,427)
PB04

>  <Target> (1,427)
Raf

>  <Form> (1,427)
free base

>  <CAS> (1,427)
1393465-84-3

>  <URL> (1,427)
http://selleckchem.com/products/plx7904.html

$$$$
MRT68921.cdx
csChFnd80/01142513072D

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A   35
xHCl
M  END
>  <Mol_ID> (1,428)
2773

>  <Formula> (1,428)
C26H36N6O2R

>  <MolWeight> (1,428)
464.60304

>  <Cat> (1,428)
S7948

>  <Name> (1,428)
MRT67307 HCl

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (1,428)
hydrochloride

>  <CAS> (1,428)
1781882-89-0

>  <URL> (1,428)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
DEET.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,429)
2775

>  <Formula> (1,429)
C12H17NO

>  <MolWeight> (1,429)
191.26948

>  <Cat> (1,429)
S4521

>  <Name> (1,429)
DEET

>  <Synonyms> (1,429)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,429)
Anti-infection

>  <Form> (1,429)
free base

>  <CAS> (1,429)
134-62-3

>  <URL> (1,429)
http://selleckchem.com/products/deet.html

$$$$
Tyloxapol.cdx
csChFnd80/01142513072D

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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  3 46  1  0  0  0  0
 10 47  1  0  0  0  0
 17 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,430)
2779

>  <Formula> (1,430)
C51H80O6R5

>  <MolWeight> (1,430)
789.1773

>  <Cat> (1,430)
S4578

>  <Name> (1,430)
Tyloxapol

>  <Synonyms> (1,430)
Triton WR1339

>  <Target> (1,430)
Others

>  <Form> (1,430)
free base

>  <CAS> (1,430)
25301-02-4

>  <URL> (1,430)
http://selleckchem.com/products/tyloxapol.html

$$$$
Triacetin.cdx
csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,431)
2781

>  <Formula> (1,431)
C9H14O6

>  <MolWeight> (1,431)
218.20386

>  <Cat> (1,431)
S4581

>  <Name> (1,431)
Triacetin

>  <Synonyms> (1,431)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,431)
Fungal

>  <Form> (1,431)
free base

>  <CAS> (1,431)
102-76-1

>  <URL> (1,431)
http://selleckchem.com/products/triacetin.html

$$$$
GSK2292767.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0342    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   11.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   11.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   12.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2492   13.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   13.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   14.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    6.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  1  0  0  0
 29 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
2782

>  <Formula> (1,432)
C24H28N6O5S

>  <MolWeight> (1,432)
512.58132

>  <Cat> (1,432)
S7938

>  <Name> (1,432)
GSK2292767

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
PI3K

>  <Form> (1,432)
free base

>  <CAS> (1,432)
1254036-66-2

>  <URL> (1,432)
http://selleckchem.com/products/gsk2292767.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/01142513072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
2784

>  <Formula> (1,433)
C7H8O

>  <MolWeight> (1,433)
108.13782

>  <Cat> (1,433)
S4600

>  <Name> (1,433)
Benzyl alcohol

>  <Synonyms> (1,433)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,433)
Others

>  <Form> (1,433)
free base

>  <CAS> (1,433)
100-51-6

>  <URL> (1,433)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
2785

>  <Formula> (1,434)
C14H12O2

>  <MolWeight> (1,434)
212.24388

>  <Cat> (1,434)
S4599

>  <Name> (1,434)
Benzyl benzoate

>  <Synonyms> (1,434)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,434)
Parasite

>  <Form> (1,434)
free base

>  <CAS> (1,434)
120-51-4

>  <URL> (1,434)
http://selleckchem.com/products/benzyl-benzoate.html

$$$$
S4695 D panthenol.cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,435)
2788

>  <Formula> (1,435)
C9H19NO4

>  <MolWeight> (1,435)
205.25146

>  <Cat> (1,435)
S4695

>  <Name> (1,435)
D panthenol

>  <Synonyms> (1,435)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,435)
Vitamin

>  <Form> (1,435)
free base

>  <CAS> (1,435)
81-13-0

>  <URL> (1,435)
http://selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  6  0  0  0
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M  END
>  <Mol_ID> (1,436)
2790

>  <Formula> (1,436)
C29H50O2

>  <MolWeight> (1,436)
430.7061

>  <Cat> (1,436)
S4686

>  <Name> (1,436)
Vitamin E

>  <Synonyms> (1,436)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,436)
COX,VEGFR

>  <Form> (1,436)
free base

>  <CAS> (1,436)
59-02-9

>  <URL> (1,436)
http://selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,437)
2791

>  <Formula> (1,437)
C26H27F4N3O7

>  <MolWeight> (1,437)
569.5020928

>  <Cat> (1,437)
S7775

>  <Name> (1,437)
Emricasan (IDN-6556)

>  <Synonyms> (1,437)
PF 03491390, PF-03491390

>  <Target> (1,437)
Antiviral,Caspase

>  <Form> (1,437)
free base

>  <CAS> (1,437)
254750-02-2

>  <URL> (1,437)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
S4706 Eugenol.cdx
csChFnd80/01142513072D

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    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,438)
2793

>  <Formula> (1,438)
C10H12O2

>  <MolWeight> (1,438)
164.20108

>  <Cat> (1,438)
S4706

>  <Name> (1,438)
Eugenol

>  <Synonyms> (1,438)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,438)
Immunology & Inflammation related

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
97-53-0

>  <URL> (1,438)
http://selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,439)
2795

>  <Formula> (1,439)
C28H50N4O7

>  <MolWeight> (1,439)
554.7192

>  <Cat> (1,439)
S7038

>  <Name> (1,439)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,439)
Aids010837

>  <Target> (1,439)
Apoptosis related,Proteasome

>  <Form> (1,439)
free base

>  <CAS> (1,439)
134381-21-8

>  <URL> (1,439)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
SIS3.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   13.9890    7.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377    3.0644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
2799

>  <Formula> (1,440)
C28H28ClN3O3

>  <MolWeight> (1,440)
489.99322

>  <Cat> (1,440)
S7959

>  <Name> (1,440)
SIS3 HCl

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
TGF-beta/Smad

>  <Form> (1,440)
hydrochloride

>  <CAS> (1,440)
521984-48-5

>  <URL> (1,440)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
2800

>  <Formula> (1,441)
C8H12O4

>  <MolWeight> (1,441)
172.17848

>  <Cat> (1,441)
S4712

>  <Name> (1,441)
Diethylmaleate

>  <Synonyms> (1,441)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (1,441)
NF-¦ÊB,Nrf2

>  <Form> (1,441)
Free Base

>  <CAS> (1,441)
141-05-9

>  <URL> (1,441)
http://selleckchem.com/products/diethylmaleate.html

$$$$
BAY-61-3606.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759    8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6835    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141    7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
2802

>  <Formula> (1,442)
C20H20Cl2N6O3

>  <MolWeight> (1,442)
463.3172

>  <Cat> (1,442)
S7006

>  <Name> (1,442)
BAY-61-3606

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
Apoptosis related,Syk

>  <Form> (1,442)
dihydrochloride

>  <CAS> (1,442)
648903-57-5

>  <URL> (1,442)
http://selleckchem.com/products/bay-61-3606.html

$$$$
LOXO-101.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    4.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    5.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.8894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    8.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    8.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    9.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
2803

>  <Formula> (1,443)
C21H24F2N6O6S

>  <MolWeight> (1,443)
526.5136664

>  <Cat> (1,443)
S7960

>  <Name> (1,443)
Larotrectinib (LOXO-101) sulfate

>  <Synonyms> (1,443)
ARRY-470, Larotrectinib

>  <Target> (1,443)
Apoptosis related,Trk receptor

>  <Form> (1,443)
sulfate

>  <CAS> (1,443)
1223405-08-0

>  <URL> (1,443)
http://selleckchem.com/products/loxo-101.html

$$$$
BMS-911543.cdx
csChFnd80/01142513072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9117    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2992    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792    5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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BMS-911543

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JAK

>  <Form> (1,444)
free base

>  <CAS> (1,444)
1271022-90-2

>  <URL> (1,444)
http://selleckchem.com/products/bms-911543.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/01142513072D

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2807

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C26H40O5

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432.5928

>  <Cat> (1,445)
S4709

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Latanoprost

>  <Synonyms> (1,445)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,445)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (1,445)
Free Base

>  <CAS> (1,445)
130209-82-4

>  <URL> (1,445)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,446)
2808

>  <Formula> (1,446)
C15H14O6

>  <MolWeight> (1,446)
290.26806

>  <Cat> (1,446)
S3974

>  <Name> (1,446)
(+)-Catechin hydrate

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
COX

>  <Form> (1,446)
hydrate

>  <CAS> (1,446)
225937-10-0

>  <URL> (1,446)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
RO9021.cdx
csChFnd80/01142513072D

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>  <Formula> (1,447)
C18H25N7O

>  <MolWeight> (1,447)
355.4374

>  <Cat> (1,447)
S7286

>  <Name> (1,447)
RO9021

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Syk

>  <Form> (1,447)
free base

>  <CAS> (1,447)
1446790-62-0

>  <URL> (1,447)
http://selleckchem.com/products/ro9021.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/01142513072D

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>  <Formula> (1,448)
C30H22F2N6O3

>  <MolWeight> (1,448)
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>  <Name> (1,448)
Merestinib (LY2801653)

>  <Synonyms> (1,448)
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>  <Target> (1,448)
Axl,c-Met,DDR,FLT3,Mertk,ROS1

>  <Form> (1,448)
free base

>  <CAS> (1,448)
1206799-15-6

>  <URL> (1,448)
http://selleckchem.com/products/ly2801653-merestinib.html

$$$$
Y-39983 HCl.cdx
csChFnd80/01142513072D

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Y-39983 HCl

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Y-33075 HCl

>  <Target> (1,449)
ROCK

>  <Form> (1,449)
dihydrochloride

>  <CAS> (1,449)
173897-44-4

>  <URL> (1,449)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
NSC12.cdx
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FGFR

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free base

>  <CAS> (1,450)
102586-30-1

>  <URL> (1,450)
http://selleckchem.com/products/nsc12.html

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GSK2269557.cdx
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>  <Target> (1,451)
PI3K

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free base

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1254036-71-9

>  <URL> (1,451)
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BP-1-102

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
STAT

>  <Form> (1,452)
free base

>  <CAS> (1,452)
1334493-07-0

>  <URL> (1,452)
http://selleckchem.com/products/bp-1-102.html

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C21H21ClN2O2S

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>  <Name> (1,453)
OTS514 hydrochloride

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Apoptosis related,TOPK

>  <Form> (1,453)
hydrochloride

>  <CAS> (1,453)
2319647-76-0

>  <URL> (1,453)
http://selleckchem.com/products/ots514.html

$$$$
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>  <Name> (1,454)
SH5-07 (SH-5-07)

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
STAT

>  <Form> (1,454)
free base

>  <CAS> (1,454)
1456632-41-9

>  <URL> (1,454)
http://selleckchem.com/products/sh5-07.html

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>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Raf,Src

>  <Form> (1,455)
free base

>  <CAS> (1,455)
1163719-56-9

>  <URL> (1,455)
http://selleckchem.com/products/cct196969.html

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>  <Name> (1,456)
JTE 013

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
S1P Receptor

>  <Form> (1,456)
free base

>  <CAS> (1,456)
383150-41-2

>  <URL> (1,456)
http://selleckchem.com/products/jte-013.html

$$$$
CC-122.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,457)
2835

>  <Formula> (1,457)
C14H14N4O3

>  <MolWeight> (1,457)
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>  <Cat> (1,457)
S7892

>  <Name> (1,457)
Avadomide (CC-122)

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (1,457)
Free Base

>  <CAS> (1,457)
1015474-32-4

>  <URL> (1,457)
http://selleckchem.com/products/cc-122.html

$$$$
Bioymifi.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,458)
2839

>  <Formula> (1,458)
C22H12BrN3O4S

>  <MolWeight> (1,458)
494.31738

>  <Cat> (1,458)
S7942

>  <Name> (1,458)
Bioymifi

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
TNF-alpha

>  <Form> (1,458)
free base

>  <CAS> (1,458)
1420071-30-2

>  <URL> (1,458)
http://selleckchem.com/products/bioymifi.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/01142513072D

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>  <Formula> (1,459)
C26H31ClN6O2

>  <MolWeight> (1,459)
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>  <Cat> (1,459)
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>  <Name> (1,459)
Nazartinib (EGF816)

>  <Synonyms> (1,459)
NVS-816

>  <Target> (1,459)
EGFR

>  <Form> (1,459)
free base

>  <CAS> (1,459)
1508250-71-2

>  <URL> (1,459)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
OTS964.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,460)
2841

>  <Formula> (1,460)
C23H26Cl2N2O2S

>  <MolWeight> (1,460)
465.43574

>  <Cat> (1,460)
S7648

>  <Name> (1,460)
OTS964

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (1,460)
dihydrochloride

>  <CAS> (1,460)
1338545-07-5

>  <URL> (1,460)
http://selleckchem.com/products/ots964.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,461)
2842

>  <Formula> (1,461)
C18H26Cl2N6O

>  <MolWeight> (1,461)
413.34464

>  <Cat> (1,461)
S7738

>  <Name> (1,461)
PRT-060318 2HCl

>  <Synonyms> (1,461)
PRT318

>  <Target> (1,461)
Syk

>  <Form> (1,461)
Dihydrochloride

>  <CAS> (1,461)
1194961-19-7 (free base)

>  <URL> (1,461)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,462)
2846

>  <Formula> (1,462)
C29H44N8O3

>  <MolWeight> (1,462)
552.71146

>  <Cat> (1,462)
S7754

>  <Name> (1,462)
Gilteritinib (ASP2215)

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Axl,FLT3

>  <Form> (1,462)
free base

>  <CAS> (1,462)
1254053-43-4

>  <URL> (1,462)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
S3738 Travoprost.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,463)
2849

>  <Formula> (1,463)
C26H35F3O6

>  <MolWeight> (1,463)
500.5477096

>  <Cat> (1,463)
S3738

>  <Name> (1,463)
Travoprost

>  <Synonyms> (1,463)
Travoprostum

>  <Target> (1,463)
Prostaglandin Receptor

>  <Form> (1,463)
free base

>  <CAS> (1,463)
157283-68-6

>  <URL> (1,463)
http://selleckchem.com/products/travoprost.html

$$$$
S3681.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,464)
2855

>  <Formula> (1,464)
C31H52O3

>  <MolWeight> (1,464)
472.74278

>  <Cat> (1,464)
S3681

>  <Name> (1,464)
Vitamin E Acetate

>  <Synonyms> (1,464)
Tocopherol acetate

>  <Target> (1,464)
Vitamin

>  <Form> (1,464)
free base

>  <CAS> (1,464)
58-95-7

>  <URL> (1,464)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5108 Tylosin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,465)
2856

>  <Formula> (1,465)
C46H77NO17

>  <MolWeight> (1,465)
916.10008

>  <Cat> (1,465)
S5108

>  <Name> (1,465)
Tylosin

>  <Synonyms> (1,465)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (1,465)
Antibiotics

>  <Form> (1,465)
free base

>  <CAS> (1,465)
1401-69-0

>  <URL> (1,465)
http://selleckchem.com/products/tylosin.html

$$$$
S5144 Neferine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,466)
2858

>  <Formula> (1,466)
C38H44N2O6

>  <MolWeight> (1,466)
624.76576

>  <Cat> (1,466)
S5144

>  <Name> (1,466)
Neferine

>  <Synonyms> (1,466)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,466)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (1,466)
free base

>  <CAS> (1,466)
2292-16-2

>  <URL> (1,466)
http://selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/01142513072D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,467)
2860

>  <Formula> (1,467)
C34H34N4O4

>  <MolWeight> (1,467)
562.65816

>  <Cat> (1,467)
S5145

>  <Name> (1,467)
Protoporphyrin IX

>  <Synonyms> (1,467)
PPIX

>  <Target> (1,467)
Others

>  <Form> (1,467)
free base

>  <CAS> (1,467)
553-12-8

>  <URL> (1,467)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,468)
2861

>  <Formula> (1,468)
C16H20N2O4S2

>  <MolWeight> (1,468)
368.471

>  <Cat> (1,468)
S5141

>  <Name> (1,468)
Pyrithioxin

>  <Synonyms> (1,468)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,468)
Others

>  <Form> (1,468)
free base

>  <CAS> (1,468)
1098-97-1

>  <URL> (1,468)
http://selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,469)
2862

>  <Formula> (1,469)
C10H14O

>  <MolWeight> (1,469)
150.21756

>  <Cat> (1,469)
S5157

>  <Name> (1,469)
Thymol

>  <Synonyms> (1,469)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,469)
Immunology & Inflammation related

>  <Form> (1,469)
free base

>  <CAS> (1,469)
89-83-8

>  <URL> (1,469)
http://selleckchem.com/products/thymol.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/01142513072D

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A   40
?xH2O?
M  END
>  <Mol_ID> (1,470)
2865

>  <Formula> (1,470)
C26H44NNaO7RS

>  <MolWeight> (1,470)
537.68483

>  <Cat> (1,470)
S5130

>  <Name> (1,470)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,470)
Sodium taurocholate hydrate

>  <Target> (1,470)
Others

>  <Form> (1,470)
sodium salt, hydrate

>  <CAS> (1,470)
345909-26-4

>  <URL> (1,470)
http://selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/01142513072D

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    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
2872

>  <Formula> (1,471)
C14H8O2

>  <MolWeight> (1,471)
208.21212

>  <Cat> (1,471)
S5168

>  <Name> (1,471)
Anthraquinone

>  <Synonyms> (1,471)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (1,471)
Others

>  <Form> (1,471)
free base

>  <CAS> (1,471)
84-65-1

>  <URL> (1,471)
http://selleckchem.com/products/anthraquinone.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    2.5809    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    4.6921    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,472)
2876

>  <Formula> (1,472)
C15H22N6O5S

>  <MolWeight> (1,472)
398.43738

>  <Cat> (1,472)
S5109

>  <Name> (1,472)
Ademetionine

>  <Synonyms> (1,472)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (1,472)
Others

>  <Form> (1,472)
free base

>  <CAS> (1,472)
29908-03-0

>  <URL> (1,472)
http://selleckchem.com/products/ademetionine.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/01142513072D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    6.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9355    6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3041    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3909    5.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4113    5.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3801    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4815    3.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4491    5.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    6.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 11  5  1  0  0  0  0
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 39 65  1  0  0  0  0
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M  END
>  <Mol_ID> (1,473)
2877

>  <Formula> (1,473)
C43H42O22

>  <MolWeight> (1,473)
910.78038

>  <Cat> (1,473)
S5110

>  <Name> (1,473)
Safflower Yellow

>  <Synonyms> (1,473)
Safflor Yellow

>  <Target> (1,473)
Dyes

>  <Form> (1,473)
free base

>  <CAS> (1,473)
36338-96-2

>  <URL> (1,473)
http://selleckchem.com/products/safflower-yellow.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,474)
2880

>  <Formula> (1,474)
C20H26N2O2

>  <MolWeight> (1,474)
326.43264

>  <Cat> (1,474)
S5114

>  <Name> (1,474)
Hydroquinine

>  <Synonyms> (1,474)
Dihydroquinine

>  <Target> (1,474)
Others

>  <Form> (1,474)
free base

>  <CAS> (1,474)
522-66-7

>  <URL> (1,474)
http://selleckchem.com/products/hydroquinine.html

$$$$
S5117 Doramectin.cdx
csChFnd80/01142513072D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9164   12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6331   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   11.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646    9.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1156    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   10.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9126   12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4161   11.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   13.9456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   11.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866   13.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4042   15.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   13.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500    4.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   11.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 14  1  1  0  0  0
 16 19  2  0  0  0  0
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 47 52  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  6  0  0  0
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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
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 54 69  1  1  0  0  0
M  END
>  <Mol_ID> (1,475)
2881

>  <Formula> (1,475)
C50H74O14

>  <MolWeight> (1,475)
899.11416

>  <Cat> (1,475)
S5117

>  <Name> (1,475)
Doramectin

>  <Synonyms> (1,475)
Cyclohexylavermectin B1, Dectomax

>  <Target> (1,475)
Others

>  <Form> (1,475)
free base

>  <CAS> (1,475)
117704-25-3

>  <URL> (1,475)
http://selleckchem.com/products/doramectin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
2882

>  <Formula> (1,476)
C10H12O5

>  <MolWeight> (1,476)
212.19928

>  <Cat> (1,476)
S5113

>  <Name> (1,476)
Propyl gallate

>  <Synonyms> (1,476)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,476)
PPAR

>  <Form> (1,476)
free base

>  <CAS> (1,476)
121-79-9

>  <URL> (1,476)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,477)
2887

>  <Formula> (1,477)
C8H6N2O2

>  <MolWeight> (1,477)
162.14544

>  <Cat> (1,477)
S5166

>  <Name> (1,477)
Benzoyleneurea

>  <Synonyms> (1,477)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (1,477)
Bacterial,Transferase

>  <Form> (1,477)
free base

>  <CAS> (1,477)
86-96-4

>  <URL> (1,477)
http://selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,478)
2888

>  <Formula> (1,478)
C20H30O2

>  <MolWeight> (1,478)
302.451

>  <Cat> (1,478)
S5122

>  <Name> (1,478)
Abietic Acid

>  <Synonyms> (1,478)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (1,478)
Lipoxygenase

>  <Form> (1,478)
free base

>  <CAS> (1,478)
514-10-3

>  <URL> (1,478)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
2890

>  <Formula> (1,479)
C17H28O6

>  <MolWeight> (1,479)
328.40062

>  <Cat> (1,479)
S5127

>  <Name> (1,479)
Spiculisporic Acid

>  <Synonyms> (1,479)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,479)
Others

>  <Form> (1,479)
free base

>  <CAS> (1,479)
469-77-2

>  <URL> (1,479)
http://selleckchem.com/products/spiculisporic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,480)
2892

>  <Formula> (1,480)
C10H12O4

>  <MolWeight> (1,480)
196.19988

>  <Cat> (1,480)
S5135

>  <Name> (1,480)
Hydroferulic acid

>  <Synonyms> (1,480)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (1,480)
Others

>  <Form> (1,480)
free base

>  <CAS> (1,480)
1135-23-5

>  <URL> (1,480)
http://selleckchem.com/products/hydroferulic-acid.html

$$$$

csChFnd80/01142513072D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,481)
2893

>  <Formula> (1,481)
R

>  <Cat> (1,481)
S5106

>  <Name> (1,481)
Lanolin

>  <Synonyms> (1,481)
wool wax, wool grease

>  <Target> (1,481)
Others

>  <CAS> (1,481)
8006-54-0

>  <URL> (1,481)
http://selleckchem.com/products/lanolin.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
2894

>  <Formula> (1,482)
C22H24N2O8

>  <MolWeight> (1,482)
444.43456

>  <Cat> (1,482)
S5159

>  <Name> (1,482)
Doxycycline

>  <Synonyms> (1,482)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,482)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (1,482)
free base

>  <CAS> (1,482)
564-25-0

>  <URL> (1,482)
http://selleckchem.com/products/doxycycline.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0615    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8463    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6359    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  1  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,483)
2895

>  <Formula> (1,483)
C22H23ClN2O8

>  <MolWeight> (1,483)
478.87962

>  <Cat> (1,483)
S5164

>  <Name> (1,483)
Chlorotetracycline

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
Anti-infection

>  <Form> (1,483)
free base

>  <CAS> (1,483)
57-62-5

>  <URL> (1,483)
http://selleckchem.com/products/chlorotetracycline.html

$$$$
S5033 Terconazole.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,484)
2897

>  <Formula> (1,484)
C26H31Cl2N5O3

>  <MolWeight> (1,484)
532.46204

>  <Cat> (1,484)
S5033

>  <Name> (1,484)
Terconazole

>  <Synonyms> (1,484)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol,R42470

>  <Target> (1,484)
Fungal

>  <Form> (1,484)
free base

>  <CAS> (1,484)
67915-31-5

>  <URL> (1,484)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/01142513072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
2898

>  <Formula> (1,485)
C27H33NO10S

>  <MolWeight> (1,485)
563.61662

>  <Cat> (1,485)
S5049

>  <Name> (1,485)
Thiocolchicoside

>  <Synonyms> (1,485)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (1,485)
GABA Receptor

>  <CAS> (1,485)
602-41-5

>  <URL> (1,485)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,486)
2899

>  <Formula> (1,486)
C18H22F2N4O

>  <MolWeight> (1,486)
348.3902864

>  <Cat> (1,486)
S5025

>  <Name> (1,486)
Efinaconazole

>  <Synonyms> (1,486)
KP-103

>  <Target> (1,486)
Fungal

>  <Form> (1,486)
free base

>  <CAS> (1,486)
164650-44-6

>  <URL> (1,486)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
2901

>  <Formula> (1,487)
C7H14O6

>  <MolWeight> (1,487)
194.18246

>  <Cat> (1,487)
S5047

>  <Name> (1,487)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Bacterial

>  <Form> (1,487)
free base

>  <CAS> (1,487)
617-04-9

>  <URL> (1,487)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/01142513072D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.0419    4.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8015    4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    2.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2024    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0419    0.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   10.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   10.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   10.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   11.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   11.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4407    8.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   12.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   10.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (1,488)
2902

>  <Formula> (1,488)
C30H40NO7R2

>  <MolWeight> (1,488)
526.6411

>  <Cat> (1,488)
S5055

>  <Name> (1,488)
Milbemycin Oxime

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
Parasite

>  <CAS> (1,488)
129496-10-2

>  <URL> (1,488)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,489)
2905

>  <Formula> (1,489)
C52H90CaO20

>  <MolWeight> (1,489)
1075.337

>  <Cat> (1,489)
S5070

>  <Name> (1,489)
Mupirocin calcium

>  <Synonyms> (1,489)
Pseudomonic acid A

>  <Target> (1,489)
Antibiotics,Bacterial

>  <Form> (1,489)
calcium salt dihydrate

>  <CAS> (1,489)
115074-43-6

>  <URL> (1,489)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5083 Lentinan.cdx
csChFnd80/01142513072D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (1,490)
2907

>  <Formula> (1,490)
C42H70O35R2

>  <MolWeight> (1,490)
1134.9842

>  <Cat> (1,490)
S5083

>  <Name> (1,490)
Lentinan

>  <Synonyms> (1,490)
A823605, Bromoduline

>  <Target> (1,490)
Fungal,Immunology & Inflammation related

>  <CAS> (1,490)
37339-90-5

>  <URL> (1,490)
http://selleckchem.com/products/lentinan.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,491)
2909

>  <Formula> (1,491)
C8H8O2

>  <MolWeight> (1,491)
136.14792

>  <Cat> (1,491)
S5086

>  <Name> (1,491)
p-Anisaldehyde

>  <Synonyms> (1,491)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (1,491)
Fungal

>  <Form> (1,491)
free base

>  <CAS> (1,491)
123-11-5

>  <URL> (1,491)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5094 Maduramycin Ammonium.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,492)
2913

>  <Formula> (1,492)
C47H83NO17

>  <MolWeight> (1,492)
934.15842

>  <Cat> (1,492)
S5094

>  <Name> (1,492)
Maduramycin Ammonium

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
Parasite

>  <CAS> (1,492)
84878-61-5

>  <URL> (1,492)
http://selleckchem.com/products/maduramycin-ammonium.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,493)
2914

>  <Formula> (1,493)
C12H13N4NaO4S

>  <MolWeight> (1,493)
332.31079

>  <Cat> (1,493)
S5096

>  <Name> (1,493)
SulfadiMethoxine sodium

>  <Synonyms> (1,493)
Sulfadimethoxydiazine sodium

>  <Target> (1,493)
Anti-infection

>  <Form> (1,493)
sodium salt

>  <CAS> (1,493)
1037-50-9

>  <URL> (1,493)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,494)
2915

>  <Formula> (1,494)
C13H16N4O2

>  <MolWeight> (1,494)
260.29174

>  <Cat> (1,494)
S5200

>  <Name> (1,494)
Diaveridine

>  <Synonyms> (1,494)
AI3-23935, CCRIS-3784

>  <Target> (1,494)
DHFR

>  <Form> (1,494)
free base

>  <CAS> (1,494)
5355-16-8

>  <URL> (1,494)
http://selleckchem.com/products/diaveridine.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,495)
2916

>  <Formula> (1,495)
C57H93NO25

>  <MolWeight> (1,495)
1192.34002

>  <Cat> (1,495)
S5201

>  <Name> (1,495)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (1,495)
AK105039

>  <Target> (1,495)
Bacterial

>  <Form> (1,495)
tartrate

>  <CAS> (1,495)
63428-13-7

>  <URL> (1,495)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/01142513072D

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    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,496)
2917

>  <Formula> (1,496)
C18H14N2O3

>  <MolWeight> (1,496)
306.31536

>  <Cat> (1,496)
S5202

>  <Name> (1,496)
Quinocetone

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
Bacterial

>  <Form> (1,496)
free base

>  <CAS> (1,496)
81810-66-4

>  <URL> (1,496)
http://selleckchem.com/products/quinocetone.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,497)
2918

>  <Formula> (1,497)
C16H17KN2O4S

>  <MolWeight> (1,497)
372.48048

>  <Cat> (1,497)
S5206

>  <Name> (1,497)
Benzylpenicillin potassium

>  <Synonyms> (1,497)
Penicillin G potassium

>  <Target> (1,497)
Antibiotics

>  <Form> (1,497)
potassium salt

>  <CAS> (1,497)
113-98-4

>  <URL> (1,497)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
2919

>  <Formula> (1,498)
C17H21ClFN3O4

>  <MolWeight> (1,498)
385.8177432

>  <Cat> (1,498)
S5208

>  <Name> (1,498)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (1,498)
Ciloxan, Ceprimax, Oftacilox,Bay-09867 hydrochloride hydrate

>  <Target> (1,498)
Antibiotics,Bacterial

>  <Form> (1,498)
hydrochloride hydrate

>  <CAS> (1,498)
86393-32-0

>  <URL> (1,498)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,499)
2920

>  <Formula> (1,499)
C15H17FN4O3R

>  <MolWeight> (1,499)
320.3188832

>  <Cat> (1,499)
S5209

>  <Name> (1,499)
Enoxacin Sesquihydrate

>  <Synonyms> (1,499)
Enoxacin hydrate

>  <Target> (1,499)
Bacterial

>  <Form> (1,499)
sesquihydrate

>  <CAS> (1,499)
84294-96-2

>  <URL> (1,499)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
2921

>  <Formula> (1,500)
C12H13N4NaO2S

>  <MolWeight> (1,500)
300.31199

>  <Cat> (1,500)
S5210

>  <Name> (1,500)
Sulfamethazine Sodium Salt

>  <Synonyms> (1,500)
Sulfadimethyldiazine Sodium Salt

>  <Target> (1,500)
Anti-infection

>  <Form> (1,500)
sodium salt

>  <CAS> (1,500)
1981-58-4

>  <URL> (1,500)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
2922

>  <Formula> (1,501)
C7H7NO3

>  <MolWeight> (1,501)
153.13538

>  <Cat> (1,501)
S5211

>  <Name> (1,501)
4-Aminosalicylic acid

>  <Synonyms> (1,501)
Para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,501)
Bacterial

>  <Form> (1,501)
free base

>  <CAS> (1,501)
65-49-6

>  <URL> (1,501)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    4.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
2923

>  <Formula> (1,502)
C11H16N8O8

>  <MolWeight> (1,502)
388.29354

>  <Cat> (1,502)
S5212

>  <Name> (1,502)
Imidazolidinyl Urea

>  <Synonyms> (1,502)
Imidurea

>  <Target> (1,502)
Anti-infection

>  <Form> (1,502)
free base

>  <CAS> (1,502)
39236-46-9

>  <URL> (1,502)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
S5043 Benorylate.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,503)
2926

>  <Formula> (1,503)
C17H15NO5

>  <MolWeight> (1,503)
313.3047

>  <Cat> (1,503)
S5043

>  <Name> (1,503)
Benorylate

>  <Synonyms> (1,503)
Benorilate, Benoral, Benortan

>  <Target> (1,503)
Immunology & Inflammation related

>  <Form> (1,503)
free base

>  <CAS> (1,503)
5003-48-5

>  <URL> (1,503)
http://selleckchem.com/products/benorylate.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 21  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,504)
2929

>  <Formula> (1,504)
C22H24ClFN4

>  <MolWeight> (1,504)
398.9041632

>  <Cat> (1,504)
S5058

>  <Name> (1,504)
Revaprazan Hydrochloride

>  <Synonyms> (1,504)
YH1885

>  <Target> (1,504)
ATPase,Proton Pump

>  <Form> (1,504)
HCl

>  <CAS> (1,504)
178307-42-1

>  <URL> (1,504)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/01142513072D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
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 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
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 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,505)
2930

>  <Formula> (1,505)
C40H52Cl2N8O6

>  <MolWeight> (1,505)
811.79688

>  <Cat> (1,505)
S5062

>  <Name> (1,505)
Daclatasvir Dihydrochloride

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
HCV Protease

>  <Form> (1,505)
dihydrochloride

>  <CAS> (1,505)
1009119-65-6

>  <URL> (1,505)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/01142513072D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,506)
2934

>  <Formula> (1,506)
C21H17ClF4N4O4

>  <MolWeight> (1,506)
500.8306928

>  <Cat> (1,506)
S5077

>  <Name> (1,506)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (1,506)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (1,506)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (1,506)
monohydrate

>  <CAS> (1,506)
1019206-88-2

>  <URL> (1,506)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5092 Febantel.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
2937

>  <Formula> (1,507)
C20H22N4O6S

>  <MolWeight> (1,507)
446.47688

>  <Cat> (1,507)
S5092

>  <Name> (1,507)
Febantel

>  <Synonyms> (1,507)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (1,507)
Parasite

>  <Form> (1,507)
free base

>  <CAS> (1,507)
58306-30-2

>  <URL> (1,507)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,508)
2938

>  <Formula> (1,508)
C19H11Cl2I2NO3

>  <MolWeight> (1,508)
626.01048

>  <Cat> (1,508)
S5093

>  <Name> (1,508)
Rafoxanide

>  <Synonyms> (1,508)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (1,508)
Parasite

>  <Form> (1,508)
free base

>  <CAS> (1,508)
22662-39-1

>  <URL> (1,508)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,509)
2940

>  <Formula> (1,509)
C25H32N6O5

>  <MolWeight> (1,509)
496.55878

>  <Cat> (1,509)
S5214

>  <Name> (1,509)
Imidocarb dipropionate

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Anti-infection

>  <Form> (1,509)
dipropionate

>  <CAS> (1,509)
55750-06-6

>  <URL> (1,509)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,510)
2942

>  <Formula> (1,510)
C14H11NOS

>  <MolWeight> (1,510)
241.30824

>  <Cat> (1,510)
S5304

>  <Name> (1,510)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,510)
2-APT

>  <Target> (1,510)
NADPH-oxidase

>  <Form> (1,510)
free base

>  <CAS> (1,510)
6631-94-3

>  <URL> (1,510)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,511)
2943

>  <Formula> (1,511)
C6H11BrN2O2

>  <MolWeight> (1,511)
223.06774

>  <Cat> (1,511)
S5305

>  <Name> (1,511)
Bromisoval

>  <Synonyms> (1,511)
Bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (1,511)
Others

>  <Form> (1,511)
free base

>  <CAS> (1,511)
496-67-3

>  <URL> (1,511)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/01142513072D

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    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
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 11 15  2  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,512)
2944

>  <Formula> (1,512)
C14H18N2O

>  <MolWeight> (1,512)
230.30552

>  <Cat> (1,512)
S5309

>  <Name> (1,512)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (1,512)
Isopropylantipyrine, Isopropyrine

>  <Target> (1,512)
COX

>  <Form> (1,512)
free base

>  <CAS> (1,512)
479-92-5

>  <URL> (1,512)
http://selleckchem.com/products/propyphenazone.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/01142513072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1424    2.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3400    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8117    4.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7886    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    8.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20  4  1  0  0  0  0
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 14  7  1  0  0  0  0
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 11  9  1  0  0  0  0
 22 11  1  0  0  0  0
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 31 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,513)
2945

>  <Formula> (1,513)
C25H34F2O5

>  <MolWeight> (1,513)
452.5312664

>  <Cat> (1,513)
S4851

>  <Name> (1,513)
Tafluprost

>  <Synonyms> (1,513)
AFP-168,MK2452

>  <Target> (1,513)
Prostaglandin Receptor

>  <CAS> (1,513)
209860-87-7

>  <URL> (1,513)
http://selleckchem.com/products/tafluprost.html

$$$$
S4862 Squalene.cdx
csChFnd80/01142513072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,514)
2946

>  <Formula> (1,514)
C30H50

>  <MolWeight> (1,514)
410.718

>  <Cat> (1,514)
S4862

>  <Name> (1,514)
Squalene

>  <Synonyms> (1,514)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,514)
Fungal

>  <Form> (1,514)
free base

>  <CAS> (1,514)
111-02-4

>  <URL> (1,514)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
2947

>  <Formula> (1,515)
C15H26O

>  <MolWeight> (1,515)
222.36634

>  <Cat> (1,515)
S4941

>  <Name> (1,515)
Farnesol

>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
Antibiotics

>  <Form> (1,515)
free base

>  <CAS> (1,515)
4602-84-0

>  <URL> (1,515)
http://selleckchem.com/products/farnesol.html

$$$$
S4970 Nerol.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
2951

>  <Formula> (1,516)
C10H18O

>  <MolWeight> (1,516)
154.24932

>  <Cat> (1,516)
S4970

>  <Name> (1,516)
Nerol

>  <Synonyms> (1,516)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,516)
Fungal,ROS

>  <Form> (1,516)
free base

>  <CAS> (1,516)
106-25-2

>  <URL> (1,516)
http://selleckchem.com/products/nerol.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.1901    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5758    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9476    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853    2.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,517)
2961

>  <Formula> (1,517)
C16H12O4

>  <MolWeight> (1,517)
268.26408

>  <Cat> (1,517)
S5044

>  <Name> (1,517)
Isoxepac

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Immunology & Inflammation related

>  <Form> (1,517)
free base

>  <CAS> (1,517)
55453-87-7

>  <URL> (1,517)
http://selleckchem.com/products/isoxepac.html

$$$$
S5046 Clonixin.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
2962

>  <Formula> (1,518)
C13H11ClN2O2

>  <MolWeight> (1,518)
262.69164

>  <Cat> (1,518)
S5046

>  <Name> (1,518)
Clonixin

>  <Synonyms> (1,518)
Clonixic acid

>  <Target> (1,518)
Immunology & Inflammation related

>  <Form> (1,518)
free base

>  <CAS> (1,518)
17737-65-4

>  <URL> (1,518)
http://selleckchem.com/products/clonixin.html

$$$$
S5081 Ceforanide.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.7712    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0020    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9954    4.9074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1994    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    5.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6264    2.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3666    4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,519)
2964

>  <Formula> (1,519)
C20H21N7O6S2

>  <MolWeight> (1,519)
519.55404

>  <Cat> (1,519)
S5081

>  <Name> (1,519)
Ceforanide

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
Bacterial

>  <Form> (1,519)
free base

>  <CAS> (1,519)
60925-61-3

>  <URL> (1,519)
http://selleckchem.com/products/ceforanide.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/01142513072D

 33 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,520)
2968

>  <Formula> (1,520)
C20H20FKN6O5

>  <MolWeight> (1,520)
482.5067032

>  <Cat> (1,520)
S5245

>  <Name> (1,520)
Raltegravir potassium

>  <Synonyms> (1,520)
MK-0518 potassium

>  <Target> (1,520)
Integrase

>  <Form> (1,520)
potassium salt

>  <CAS> (1,520)
871038-72-1

>  <URL> (1,520)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,521)
2971

>  <Formula> (1,521)
C10H13FN2O5

>  <MolWeight> (1,521)
260.2190232

>  <Cat> (1,521)
S5307

>  <Name> (1,521)
PSI-6206 (GS-331007)

>  <Synonyms> (1,521)
RO-2433

>  <Target> (1,521)
HCV Protease

>  <Form> (1,521)
free base

>  <CAS> (1,521)
863329-66-2

>  <URL> (1,521)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,522)
2972

>  <Formula> (1,522)
C50H67N7O8

>  <MolWeight> (1,522)
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>  <Cat> (1,522)
S5403

>  <Name> (1,522)
Ombitasvir (ABT-267)

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
HCV Protease

>  <Form> (1,522)
free base

>  <CAS> (1,522)
1258226-87-7

>  <URL> (1,522)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/01142513072D

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  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
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 49 50  1  0  0  0  0
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 39  8  1  6  0  0  0
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M  END
>  <Mol_ID> (1,523)
2973

>  <Formula> (1,523)
C40H43N7O7S

>  <MolWeight> (1,523)
765.87712

>  <Cat> (1,523)
S5404

>  <Name> (1,523)
Paritaprevir (ABT-450)

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
HCV Protease

>  <Form> (1,523)
free base

>  <CAS> (1,523)
1216941-48-8

>  <URL> (1,523)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/01142513072D

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    6.4003    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2565    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6979    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0570    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 16  1  0  0  0  0
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 14 22  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
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 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
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 30 33  2  0  0  0  0
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 35 37  2  0  0  0  0
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  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2974

>  <Formula> (1,524)
C30H32O9

>  <MolWeight> (1,524)
536.56968

>  <Cat> (1,524)
S3880

>  <Name> (1,524)
Schisantherin A

>  <Synonyms> (1,524)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (1,524)
NF-¦ÊB

>  <Form> (1,524)
free base

>  <CAS> (1,524)
58546-56-8

>  <URL> (1,524)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5053 Imazalil.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2976

>  <Formula> (1,525)
C14H14Cl2N2O

>  <MolWeight> (1,525)
297.17976

>  <Cat> (1,525)
S5053

>  <Name> (1,525)
Imazalil

>  <Synonyms> (1,525)
Enilconazole, Chloramizole

>  <Target> (1,525)
Others

>  <Form> (1,525)
free base

>  <CAS> (1,525)
35554-44-0

>  <URL> (1,525)
http://selleckchem.com/products/imazalil.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/01142513072D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2977

>  <Formula> (1,526)
C24H45NO8

>  <MolWeight> (1,526)
475.616

>  <Cat> (1,526)
S5056

>  <Name> (1,526)
Dinoprost tromethamine

>  <Synonyms> (1,526)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (1,526)
Prostaglandin Receptor

>  <Form> (1,526)
tromethamine

>  <CAS> (1,526)
38562-01-5

>  <URL> (1,526)
https://www.selleckchem.com/products/dinoprost-tromethamine.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,527)
2978

>  <Formula> (1,527)
C19H28N4O6S2

>  <MolWeight> (1,527)
472.57882

>  <Cat> (1,527)
S4880

>  <Name> (1,527)
Cefathiamidine

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
Bacterial

>  <Form> (1,527)
free base

>  <CAS> (1,527)
33075-00-2

>  <URL> (1,527)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4890 Bifendate.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,528)
2980

>  <Formula> (1,528)
C20H18O10

>  <MolWeight> (1,528)
418.35092

>  <Cat> (1,528)
S4890

>  <Name> (1,528)
Bifendate

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Reverse Transcriptase

>  <Form> (1,528)
free base

>  <CAS> (1,528)
73536-69-3

>  <URL> (1,528)
http://selleckchem.com/products/bifendate.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/01142513072D

 56 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,529)
2984

>  <Formula> (1,529)
C38H68N2O13S

>  <MolWeight> (1,529)
793.01712

>  <Cat> (1,529)
S5227

>  <Name> (1,529)
Erythromycin thiocyanate

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
Antibiotics,Bacterial

>  <Form> (1,529)
thiocyanate

>  <CAS> (1,529)
7704-67-8

>  <URL> (1,529)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,530)
2986

>  <Formula> (1,530)
C6H8N2O8

>  <MolWeight> (1,530)
236.13632

>  <Cat> (1,530)
S5229

>  <Name> (1,530)
Isosorbide dinitrate

>  <Synonyms> (1,530)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,530)
Guanylate Cyclase,NOS

>  <Form> (1,530)
free base

>  <CAS> (1,530)
87-33-2

>  <URL> (1,530)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2997

>  <Formula> (1,531)
C13H8O4

>  <MolWeight> (1,531)
228.20022

>  <Cat> (1,531)
S5312

>  <Name> (1,531)
Urolithin A

>  <Synonyms> (1,531)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,531)
Mitophagy

>  <Form> (1,531)
free base

>  <CAS> (1,531)
1143-70-0

>  <URL> (1,531)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
2999

>  <Formula> (1,532)
C26H27N3O5S

>  <MolWeight> (1,532)
493.57468

>  <Cat> (1,532)
S5402

>  <Name> (1,532)
Dasabuvir (ABT-333)

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
HCV Protease

>  <Form> (1,532)
free base

>  <CAS> (1,532)
1132935-63-7

>  <URL> (1,532)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5332 Cefquinome sulfate.cdx
csChFnd80/01142513072D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.6681    9.3472    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8813   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    9.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    5.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681    7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    9.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    9.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242    7.2230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    7.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4207    7.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4281    9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   10.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   12.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   12.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    6.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    8.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    6.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    6.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    7.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    1.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498    6.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4993    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0993    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,533)
3002

>  <Formula> (1,533)
C23H26N6O9S3

>  <MolWeight> (1,533)
626.68234

>  <Cat> (1,533)
S5332

>  <Name> (1,533)
Cefquinome sulfate

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
Bacterial

>  <Form> (1,533)
sulfate

>  <CAS> (1,533)
118443-89-3

>  <URL> (1,533)
http://selleckchem.com/products/cefquinome-sulfate.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
3005

>  <Formula> (1,534)
C12H22ClN

>  <MolWeight> (1,534)
215.76278

>  <Cat> (1,534)
S5484

>  <Name> (1,534)
Rimantadine Hydrochloride

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
DNA/RNA Synthesis

>  <Form> (1,534)
hydrochloride

>  <CAS> (1,534)
1501-84-4

>  <URL> (1,534)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,535)
3006

>  <Formula> (1,535)
C14H18N6O

>  <MolWeight> (1,535)
286.33232

>  <Cat> (1,535)
S5215

>  <Name> (1,535)
Abacavir (1592U89)

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Reverse Transcriptase

>  <Form> (1,535)
free base

>  <CAS> (1,535)
136470-78-5

>  <URL> (1,535)
http://selleckchem.com/products/abacavir.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (1,536)
3011

>  <Formula> (1,536)
C43H65FN6O10

>  <MolWeight> (1,536)
845.0088032

>  <Cat> (1,536)
S5268

>  <Name> (1,536)
Solithromycin

>  <Synonyms> (1,536)
CEM-101, OP-1068

>  <Target> (1,536)
Antibiotics,Bacterial

>  <Form> (1,536)
free base

>  <CAS> (1,536)
760981-83-7

>  <URL> (1,536)
http://selleckchem.com/products/solithromycin.html

$$$$
S5314 HTHQ.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,537)
3013

>  <Formula> (1,537)
C15H24O2

>  <MolWeight> (1,537)
236.34986

>  <Cat> (1,537)
S5314

>  <Name> (1,537)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
ROS

>  <CAS> (1,537)
148081-72-5

>  <URL> (1,537)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5318 Acacetin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,538)
3016

>  <Formula> (1,538)
C16H12O5

>  <MolWeight> (1,538)
284.26348

>  <Cat> (1,538)
S5318

>  <Name> (1,538)
Acacetin

>  <Synonyms> (1,538)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,538)
Immunology & Inflammation related

>  <Form> (1,538)
free base

>  <CAS> (1,538)
480-44-4

>  <URL> (1,538)
http://selleckchem.com/products/acacetin.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/01142513072D

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   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
3018

>  <Formula> (1,539)
C26H33NO2

>  <MolWeight> (1,539)
391.54572

>  <Cat> (1,539)
S5233

>  <Name> (1,539)
Fenretinide (NSC 374551)

>  <Synonyms> (1,539)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,539)
Retinoid Receptor

>  <Form> (1,539)
free base

>  <CAS> (1,539)
65646-68-6

>  <URL> (1,539)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    1.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1966    7.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,540)
3019

>  <Formula> (1,540)
C12H15N5O3

>  <MolWeight> (1,540)
277.2792

>  <Cat> (1,540)
S5246

>  <Name> (1,540)
Entecavir

>  <Synonyms> (1,540)
BMS200475,SQ34676

>  <Target> (1,540)
Reverse Transcriptase

>  <Form> (1,540)
free base

>  <CAS> (1,540)
142217-69-4

>  <URL> (1,540)
https://www.selleckchem.com/products/s5246-entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/01142513072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,541)
3020

>  <Formula> (1,541)
C27H37N3O7S

>  <MolWeight> (1,541)
547.66358

>  <Cat> (1,541)
S5250

>  <Name> (1,541)
Darunavir

>  <Synonyms> (1,541)
TMC114,DRV

>  <Target> (1,541)
COVID-19,HIV Protease

>  <Form> (1,541)
free base

>  <CAS> (1,541)
206361-99-1

>  <URL> (1,541)
http://selleckchem.com/products/darunavir.html

$$$$
S5261 Ufenamate.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4275    6.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    7.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    8.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    8.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    7.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    9.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    0.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,542)
3021

>  <Formula> (1,542)
C18H18F3NO2

>  <MolWeight> (1,542)
337.3362296

>  <Cat> (1,542)
S5261

>  <Name> (1,542)
Ufenamate

>  <Synonyms> (1,542)
Butyl flufenamate, Flufenamic acid butyl ester, Fenazol

>  <Target> (1,542)
Immunology & Inflammation related

>  <Form> (1,542)
free base

>  <CAS> (1,542)
67330-25-0

>  <URL> (1,542)
http://selleckchem.com/products/ufenamate.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
3025

>  <Formula> (1,543)
C21H21FN2O4S

>  <MolWeight> (1,543)
416.4658432

>  <Cat> (1,543)
S5286

>  <Name> (1,543)
Ramatroban

>  <Synonyms> (1,543)
BAY u 3405

>  <Target> (1,543)
Prostaglandin Receptor

>  <Form> (1,543)
free base

>  <CAS> (1,543)
116649-85-5

>  <URL> (1,543)
http://selleckchem.com/products/ramatroban.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/01142513072D

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   10.7674    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9086    2.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6760    1.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  2  0  0  0  0
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 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
3026

>  <Formula> (1,544)
C13H12N8O4S3

>  <MolWeight> (1,544)
440.48058

>  <Cat> (1,544)
S5289

>  <Name> (1,544)
Ceftezole

>  <Synonyms> (1,544)
Celoslin, Falomesin

>  <Target> (1,544)
Bacterial

>  <Form> (1,544)
free base

>  <CAS> (1,544)
26973-24-0

>  <URL> (1,544)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8305    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.8997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    4.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    3.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    6.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    7.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  2  0  0  0  0
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 15 17  1  0  0  0  0
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 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,545)
3027

>  <Formula> (1,545)
C12H14N4O2S

>  <MolWeight> (1,545)
278.33016

>  <Cat> (1,545)
S5291

>  <Name> (1,545)
sulfaisodimidine

>  <Synonyms> (1,545)
Sulfamethin, Sulfaisodimidine

>  <Target> (1,545)
Bacterial

>  <Form> (1,545)
free base

>  <CAS> (1,545)
515-64-0

>  <URL> (1,545)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0674    3.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3419    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6779    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
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  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
3028

>  <Formula> (1,546)
C8H14N4O7

>  <MolWeight> (1,546)
278.21936

>  <Cat> (1,546)
S5292

>  <Name> (1,546)
Diazolidinyl urea

>  <Synonyms> (1,546)
Germall II

>  <Target> (1,546)
Anti-infection

>  <Form> (1,546)
free base

>  <CAS> (1,546)
78491-02-8

>  <URL> (1,546)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5294 Cephalotin acid.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3644    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5798    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5739    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0145    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  2  0  0  0  0
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  4  9  2  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,547)
3030

>  <Formula> (1,547)
C16H16N2O6S2

>  <MolWeight> (1,547)
396.43804

>  <Cat> (1,547)
S5294

>  <Name> (1,547)
Cephalotin acid

>  <Synonyms> (1,547)
Cephalothin, Cefalotin, Cephalothinum

>  <Target> (1,547)
Antibiotics

>  <Form> (1,547)
free base

>  <CAS> (1,547)
153-61-7

>  <URL> (1,547)
http://selleckchem.com/products/cephalotin-acid.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/01142513072D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  6  0  0  0
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  3  7  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
3031

>  <Formula> (1,548)
C18H37ClN2O7S

>  <MolWeight> (1,548)
461.01358

>  <Cat> (1,548)
S5295

>  <Name> (1,548)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (1,548)
hydrochloride, hydrate

>  <CAS> (1,548)
7179-49-9

>  <URL> (1,548)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/01142513072D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
3033

>  <Formula> (1,549)
C16H25N3O8S

>  <MolWeight> (1,549)
419.45

>  <Cat> (1,549)
S5298

>  <Name> (1,549)
Amoxicillin trihydrate

>  <Synonyms> (1,549)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (1,549)
Antibiotics,Bacterial

>  <Form> (1,549)
trihydrate

>  <CAS> (1,549)
61336-70-7

>  <URL> (1,549)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/01142513072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
3034

>  <Formula> (1,550)
C26H25F3N4O7S

>  <MolWeight> (1,550)
594.5595096

>  <Cat> (1,550)
S5299

>  <Name> (1,550)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (1,550)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (1,550)
Antibiotics

>  <Form> (1,550)
4-methylbenzenesulfonate, hy

>  <CAS> (1,550)
1400591-39-0

>  <URL> (1,550)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.9891    0.0270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3455    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    4.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    4.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9303    4.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9456    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    0.0053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9542    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    2.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638    0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    5.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    6.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
  8 20  1  1  0  0  0
  9 29  2  0  0  0  0
  7 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,551)
3035

>  <Formula> (1,551)
C13H11N8NaO4S3

>  <MolWeight> (1,551)
462.46241

>  <Cat> (1,551)
S5331

>  <Name> (1,551)
Ceftezole sodium

>  <Synonyms> (1,551)
Celoslin sodium, Falomesin sodium

>  <Target> (1,551)
Bacterial

>  <Form> (1,551)
sodium salt

>  <CAS> (1,551)
41136-22-5

>  <URL> (1,551)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/01142513072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,552)
3036

>  <Formula> (1,552)
C16H16N2Na2O7S2

>  <MolWeight> (1,552)
458.41698

>  <Cat> (1,552)
S5333

>  <Name> (1,552)
Sulbenicillin Sodium

>  <Synonyms> (1,552)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (1,552)
Antibiotics

>  <Form> (1,552)
sodium salt

>  <CAS> (1,552)
28002-18-8

>  <URL> (1,552)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,553)
3041

>  <Formula> (1,553)
C8H8O4

>  <MolWeight> (1,553)
168.14672

>  <Cat> (1,553)
S5343

>  <Name> (1,553)
Vanillic acid

>  <Synonyms> (1,553)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,553)
NF-¦ÊB

>  <Form> (1,553)
free base

>  <CAS> (1,553)
121-34-6

>  <URL> (1,553)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
3042

>  <Formula> (1,554)
C15H26O

>  <MolWeight> (1,554)
222.36634

>  <Cat> (1,554)
S5345

>  <Name> (1,554)
Nerolidol

>  <Synonyms> (1,554)
Peruviol

>  <Target> (1,554)
Parasite

>  <Form> (1,554)
free base

>  <CAS> (1,554)
7212-44-4

>  <URL> (1,554)
http://selleckchem.com/products/nerolidol.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/01142513072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,555)
3046

>  <Formula> (1,555)
C18H36Cl2N2O6S

>  <MolWeight> (1,555)
479.45924

>  <Cat> (1,555)
S5420

>  <Name> (1,555)
Clindamycin alcoholate

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
Antibiotics,Bacterial

>  <Form> (1,555)
hydrochloride, monohydrate

>  <CAS> (1,555)
58207-19-5

>  <URL> (1,555)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5421 Fluoroquinolonic Acid.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8876    2.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    4.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
3047

>  <Formula> (1,556)
C13H9ClFNO3

>  <MolWeight> (1,556)
281.6668632

>  <Cat> (1,556)
S5421

>  <Name> (1,556)
Fluoroquinolonic Acid

>  <Synonyms> (1,556)
Ciprofloxacin Impurity A, Q-Acid

>  <Target> (1,556)
Antibiotics

>  <Form> (1,556)
free base

>  <CAS> (1,556)
86393-33-1

>  <URL> (1,556)
http://selleckchem.com/products/fluoroquinolonic-acid.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
3051

>  <Formula> (1,557)
C19H25ClN2O

>  <MolWeight> (1,557)
332.8676

>  <Cat> (1,557)
S5447

>  <Name> (1,557)
Triprolidine Hydrochloride

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
Histamine Receptor

>  <Form> (1,557)
hydrochloride, hydrate

>  <CAS> (1,557)
6138-79-0

>  <URL> (1,557)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
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 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
3053

>  <Formula> (1,558)
C20H25Cl2NO

>  <MolWeight> (1,558)
366.3246

>  <Cat> (1,558)
S5479

>  <Name> (1,558)
Cloperastine hydrochloride

>  <Synonyms> (1,558)
HT-11 hydrochloride

>  <Target> (1,558)
Histamine Receptor

>  <Form> (1,558)
hydrochloride

>  <CAS> (1,558)
14984-68-0

>  <URL> (1,558)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
3055

>  <Formula> (1,559)
C18H15Cl3N2O

>  <MolWeight> (1,559)
381.6835

>  <Cat> (1,559)
S5492

>  <Name> (1,559)
Econazole

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
Bacterial

>  <Form> (1,559)
free base

>  <CAS> (1,559)
27220-47-9

>  <URL> (1,559)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/01142513072D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,560)
3057

>  <Formula> (1,560)
C10H20N2O6S2

>  <MolWeight> (1,560)
328.4056

>  <Cat> (1,560)
S5498

>  <Name> (1,560)
Betahistine mesylate

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
Histamine Receptor

>  <Form> (1,560)
dimethanesulfonate

>  <CAS> (1,560)
54856-23-4

>  <URL> (1,560)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/01142513072D

 42 43  0  0  0  0  0  0  0  0999 V2000
   11.7008    8.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    8.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8599    9.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450   10.7615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   10.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3140   10.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2974    8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    7.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085    6.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    6.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   11.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903   11.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    9.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   11.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   11.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   12.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   12.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   10.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    7.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9068   10.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8937    8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5011   11.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    1.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  1  0  0  0
  7 21  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,561)
3058

>  <Formula> (1,561)
C29H40N4O7S

>  <MolWeight> (1,561)
588.7155

>  <Cat> (1,561)
S5515

>  <Name> (1,561)
Penicillin G Procaine

>  <Synonyms> (1,561)
Procaine benzylpenicillin,PGP

>  <Target> (1,561)
Antibiotics,Bacterial

>  <Form> (1,561)
salt

>  <CAS> (1,561)
6130-64-9

>  <URL> (1,561)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
S5520 Phenidone.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,562)
3059

>  <Formula> (1,562)
C9H10N2O

>  <MolWeight> (1,562)
162.1885

>  <Cat> (1,562)
S5520

>  <Name> (1,562)
Phenidone

>  <Synonyms> (1,562)
1-phenyl-3-pyrazolidinone

>  <Target> (1,562)
COX,Lipoxygenase

>  <Form> (1,562)
free base

>  <CAS> (1,562)
92-43-3

>  <URL> (1,562)
http://selleckchem.com/products/phenidone.html

$$$$
ISO-1.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.0776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
3060

>  <Formula> (1,563)
C12H13NO4

>  <MolWeight> (1,563)
235.23592

>  <Cat> (1,563)
S7732

>  <Name> (1,563)
ISO-1

>  <Synonyms> (1,563)
MIF Antagonist

>  <Target> (1,563)
MIF

>  <Form> (1,563)
free base

>  <CAS> (1,563)
478336-92-4

>  <URL> (1,563)
http://selleckchem.com/products/iso-1.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,564)
3062

>  <Formula> (1,564)
C21H28O2

>  <MolWeight> (1,564)
312.44582

>  <Cat> (1,564)
S3792

>  <Name> (1,564)
Guggulsterone E&Z

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
FXR

>  <Form> (1,564)
free base

>  <CAS> (1,564)
95975-55-6

>  <URL> (1,564)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/01142513072D

 58 64  0  0  0  0  0  0  0  0999 V2000
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    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,565)
3063

>  <Formula> (1,565)
C38H60O18

>  <MolWeight> (1,565)
804.8722

>  <Cat> (1,565)
S3805

>  <Name> (1,565)
Stevioside

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Others

>  <Form> (1,565)
free base

>  <CAS> (1,565)
57817-89-7

>  <URL> (1,565)
http://selleckchem.com/products/stevioside.html

$$$$
S4590 Dithranol.cdx
csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,566)
3064

>  <Formula> (1,566)
C14H10O3

>  <MolWeight> (1,566)
226.2274

>  <Cat> (1,566)
S4590

>  <Name> (1,566)
Dithranol

>  <Synonyms> (1,566)
Anthralin, cignoline, 1,8,9-trihydroxyanthracene

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
1143-38-0

>  <URL> (1,566)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/01142513072D

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   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    8.9827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,567)
3065

>  <Formula> (1,567)
C16H16N3NaO7S2

>  <MolWeight> (1,567)
449.43391

>  <Cat> (1,567)
S4833

>  <Name> (1,567)
Cefoxitin sodium

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Antibiotics,Bacterial

>  <Form> (1,567)
sodium salt

>  <CAS> (1,567)
33564-30-6

>  <URL> (1,567)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
3066

>  <Formula> (1,568)
C18H21N3O3S

>  <MolWeight> (1,568)
359.44264

>  <Cat> (1,568)
S4845

>  <Name> (1,568)
Rabeprazole

>  <Synonyms> (1,568)
LY307640

>  <Target> (1,568)
Proton Pump

>  <Form> (1,568)
free base

>  <CAS> (1,568)
117976-89-3

>  <URL> (1,568)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/01142513072D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,569)
3067

>  <Formula> (1,569)
C17H31N3O8S

>  <MolWeight> (1,569)
437.50834

>  <Cat> (1,569)
S4846

>  <Name> (1,569)
Meropenem Trihydrate

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Bacterial

>  <Form> (1,569)
trihydrate

>  <CAS> (1,569)
119478-56-7

>  <URL> (1,569)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
3068

>  <Formula> (1,570)
C19H16ClFN3NaO5S

>  <MolWeight> (1,570)
475.8536132

>  <Cat> (1,570)
S4850

>  <Name> (1,570)
Flucloxacillin sodium

>  <Synonyms> (1,570)
Floxacillin sodium

>  <Target> (1,570)
Antibiotics,Bacterial

>  <Form> (1,570)
sodium salt

>  <CAS> (1,570)
1847-24-1

>  <URL> (1,570)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,571)
3069

>  <Formula> (1,571)
C20H27NaO5S

>  <MolWeight> (1,571)
402.48015

>  <Cat> (1,571)
S4853

>  <Name> (1,571)
Ecabet sodium

>  <Synonyms> (1,571)
TA-2711, TA-2711E

>  <Target> (1,571)
ROS

>  <Form> (1,571)
sodium salt

>  <CAS> (1,571)
86408-72-2

>  <URL> (1,571)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,572)
3070

>  <Formula> (1,572)
C20H26ClN5O7S2

>  <MolWeight> (1,572)
548.03274

>  <Cat> (1,572)
S4865

>  <Name> (1,572)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Antibiotics

>  <Form> (1,572)
hydrochloride

>  <CAS> (1,572)
111696-23-2

>  <URL> (1,572)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4955 Acetosyringone.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,573)
3072

>  <Formula> (1,573)
C10H12O4

>  <MolWeight> (1,573)
196.19988

>  <Cat> (1,573)
S4955

>  <Name> (1,573)
Acetosyringone

>  <Synonyms> (1,573)
Acetosyringenin

>  <Target> (1,573)
Others

>  <Form> (1,573)
free base

>  <CAS> (1,573)
2478-38-8

>  <URL> (1,573)
http://selleckchem.com/products/acetosyringone.html

$$$$
S4996 AN-2690.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,574)
3074

>  <Formula> (1,574)
C7H6BFO2

>  <MolWeight> (1,574)
151.9307432

>  <Cat> (1,574)
S4996

>  <Name> (1,574)
Tavaborole (AN-2690)

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Fungal

>  <Form> (1,574)
free base

>  <CAS> (1,574)
174671-46-6

>  <URL> (1,574)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,575)
3075

>  <Formula> (1,575)
C24H24F3N5O5S3

>  <MolWeight> (1,575)
615.6680696

>  <Cat> (1,575)
S5069

>  <Name> (1,575)
Dabrafenib Mesylate

>  <Synonyms> (1,575)
GSK2118436 Mesylate

>  <Target> (1,575)
Raf

>  <Form> (1,575)
mesylate

>  <CAS> (1,575)
1195768-06-9

>  <URL> (1,575)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5322 Sodium gualenate.cdx
csChFnd80/01142513072D

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    1.8677    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    8.6576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8775    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    8.7146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,576)
3079

>  <Formula> (1,576)
C15H17NaO3S

>  <MolWeight> (1,576)
300.34845

>  <Cat> (1,576)
S5322

>  <Name> (1,576)
Sodium gualenate

>  <Synonyms> (1,576)
Guaiazulenesulfonate sodium

>  <Target> (1,576)
Immunology & Inflammation related

>  <Form> (1,576)
sodium salt

>  <CAS> (1,576)
6223-35-4

>  <URL> (1,576)
http://selleckchem.com/products/sodium-gualenate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
3080

>  <Formula> (1,577)
C14H10F3NO5

>  <MolWeight> (1,577)
329.2281096

>  <Cat> (1,577)
S5325

>  <Name> (1,577)
Nitisinone

>  <Synonyms> (1,577)
NTBC, Nitisone, SC0735

>  <Target> (1,577)
Others

>  <Form> (1,577)
free base

>  <CAS> (1,577)
104206-65-7

>  <URL> (1,577)
http://selleckchem.com/products/nitisinone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/01142513072D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
3090

>  <Formula> (1,578)
C33H39N5O7S

>  <MolWeight> (1,578)
649.75706

>  <Cat> (1,578)
S5234

>  <Name> (1,578)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,578)
Intedanib, BIBF 1120

>  <Target> (1,578)
FGFR,PDGFR,VEGFR

>  <Form> (1,578)
ethanesulfonate

>  <CAS> (1,578)
656247-18-6

>  <URL> (1,578)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/01142513072D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
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  7 20  1  0  0  0  0
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 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 38  2  0  0  0  0
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 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
3092

>  <Formula> (1,579)
C29H31FN4O7

>  <MolWeight> (1,579)
566.5774432

>  <Cat> (1,579)
S5242

>  <Name> (1,579)
Cediranib Maleate

>  <Synonyms> (1,579)
AZD-2171 maleate

>  <Target> (1,579)
VEGFR

>  <Form> (1,579)
maleate

>  <CAS> (1,579)
857036-77-2

>  <URL> (1,579)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/01142513072D

 44 48  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
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 31 35  1  0  0  0  0
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 17 23  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
3094

>  <Formula> (1,580)
C35H43N5O4

>  <MolWeight> (1,580)
597.74702

>  <Cat> (1,580)
S5258

>  <Name> (1,580)
Revefenacin

>  <Synonyms> (1,580)
TD-4208, GSK-1160724

>  <Target> (1,580)
AChR

>  <CAS> (1,580)
864750-70-9

>  <URL> (1,580)
http://selleckchem.com/products/revefenacin.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/01142513072D

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 23  2  2  0  0  0  0
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 12  4  1  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,581)
3098

>  <Formula> (1,581)
C21H27N5O9S2

>  <MolWeight> (1,581)
557.59718

>  <Cat> (1,581)
S5350

>  <Name> (1,581)
Cefpodoxime proxetil

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
Antibiotics,Bacterial

>  <Form> (1,581)
free base

>  <CAS> (1,581)
87239-81-4

>  <URL> (1,581)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2746    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,582)
3099

>  <Formula> (1,582)
C19H17Cl3N2S

>  <MolWeight> (1,582)
411.77568

>  <Cat> (1,582)
S5359

>  <Name> (1,582)
Butoconazole

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Fungal

>  <Form> (1,582)
free base

>  <CAS> (1,582)
64872-76-0

>  <URL> (1,582)
http://selleckchem.com/products/butoconazole.html

$$$$
S5390 N-(Hytroxymethy)micotinamide.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4340    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (1,583)
3113

>  <Formula> (1,583)
C7H8N2O2

>  <MolWeight> (1,583)
152.15062

>  <Cat> (1,583)
S5390

>  <Name> (1,583)
N-(Hytroxymethy)micotinamide

>  <Synonyms> (1,583)
Nikomethamide, Bilamid, N-hydroxymethylnicotinamide

>  <Target> (1,583)
Anti-infection

>  <Form> (1,583)
free base

>  <CAS> (1,583)
3569-99-1

>  <URL> (1,583)
http://selleckchem.com/products/n-hytroxymethy-micotinamide.html

$$$$
S5409 Chelidamic acid hydrate.cdx
csChFnd80/01142513072D

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    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0577    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.3745    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (1,584)
3116

>  <Formula> (1,584)
C7H5NO5R

>  <MolWeight> (1,584)
183.1183

>  <Cat> (1,584)
S5409

>  <Name> (1,584)
Chelidamic acid hydrate

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Decarboxylase

>  <Form> (1,584)
hydrate

>  <CAS> (1,584)
138-60-3

>  <URL> (1,584)
http://selleckchem.com/products/chelidamic-acid-hydrate.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/01142513072D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
3117

>  <Formula> (1,585)
C15H15Cl2N2NaO8

>  <MolWeight> (1,585)
445.18397

>  <Cat> (1,585)
S5410

>  <Name> (1,585)
Chloramphenicol sodium succinate

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Antibiotics,Bacterial

>  <Form> (1,585)
sodium salt

>  <CAS> (1,585)
982-57-0

>  <URL> (1,585)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
3118

>  <Formula> (1,586)
C10H18O

>  <MolWeight> (1,586)
154.24932

>  <Cat> (1,586)
S5419

>  <Name> (1,586)
1,4-Cineole

>  <Synonyms> (1,586)
Isocineole

>  <Target> (1,586)
TRP Channel

>  <Form> (1,586)
free base

>  <CAS> (1,586)
470-67-7

>  <URL> (1,586)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,587)
3124

>  <Formula> (1,587)
C17H21ClN2S

>  <MolWeight> (1,587)
320.88004

>  <Cat> (1,587)
S5428

>  <Name> (1,587)
Promazine hydrochloride

>  <Synonyms> (1,587)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (1,587)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,587)
hydrochloride

>  <CAS> (1,587)
53-60-1

>  <URL> (1,587)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
3131

>  <Formula> (1,588)
C8H6BrN

>  <MolWeight> (1,588)
196.04394

>  <Cat> (1,588)
S5439

>  <Name> (1,588)
5-Bromoindole

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
GSK-3

>  <Form> (1,588)
free base

>  <CAS> (1,588)
10075-50-0

>  <URL> (1,588)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,589)
3132

>  <Formula> (1,589)
C20H19NO8S

>  <MolWeight> (1,589)
433.43176

>  <Cat> (1,589)
S5440

>  <Name> (1,589)
Berberine Sulfate

>  <Synonyms> (1,589)
Umbellatine Sulfate

>  <Target> (1,589)
Bacterial

>  <Form> (1,589)
sulfate

>  <CAS> (1,589)
633-66-9

>  <URL> (1,589)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
3136

>  <Formula> (1,590)
C11H12O4

>  <MolWeight> (1,590)
208.21058

>  <Cat> (1,590)
S5451

>  <Name> (1,590)
Ferulic acid methyl ester

>  <Synonyms> (1,590)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,590)
Immunology & Inflammation related

>  <Form> (1,590)
free base

>  <CAS> (1,590)
2309-07-1

>  <URL> (1,590)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
3137

>  <Formula> (1,591)
C20H14ClNO4

>  <MolWeight> (1,591)
367.78246

>  <Cat> (1,591)
S5452

>  <Name> (1,591)
Sanguinarine chloride

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
phosphatase,ROS

>  <Form> (1,591)
chloride

>  <CAS> (1,591)
5578-73-4

>  <URL> (1,591)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
3138

>  <Formula> (1,592)
C21H20O12

>  <MolWeight> (1,592)
464.3763

>  <Cat> (1,592)
S5453

>  <Name> (1,592)
Hyperoside

>  <Synonyms> (1,592)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,592)
NF-¦ÊB

>  <Form> (1,592)
free base

>  <CAS> (1,592)
482-36-0

>  <URL> (1,592)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/01142513072D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
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 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
3139

>  <Formula> (1,593)
C42H68O13

>  <MolWeight> (1,593)
780.98152

>  <Cat> (1,593)
S5454

>  <Name> (1,593)
Saikosaponin D

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
ATPase

>  <Form> (1,593)
free base

>  <CAS> (1,593)
20874-52-6

>  <URL> (1,593)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,594)
3141

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C20H20O4

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>  <Cat> (1,594)
S5456

>  <Name> (1,594)
Isobavachalcone

>  <Synonyms> (1,594)
Corylifolinin

>  <Target> (1,594)
Bacterial

>  <Form> (1,594)
free base

>  <CAS> (1,594)
20784-50-3

>  <URL> (1,594)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/01142513072D

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>  <Formula> (1,595)
C22H26O11

>  <MolWeight> (1,595)
466.43524

>  <Cat> (1,595)
S5457

>  <Name> (1,595)
Curculigoside

>  <Synonyms> (1,595)
Curculigoside A

>  <Target> (1,595)
Immunology & Inflammation related

>  <Form> (1,595)
free base

>  <CAS> (1,595)
85643-19-2

>  <URL> (1,595)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/01142513072D

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3143

>  <Formula> (1,596)
C29H36O15

>  <MolWeight> (1,596)
624.58714

>  <Cat> (1,596)
S5458

>  <Name> (1,596)
Verbascoside

>  <Synonyms> (1,596)
Acteoside, Kusaginin

>  <Target> (1,596)
Immunology & Inflammation related

>  <Form> (1,596)
free base

>  <CAS> (1,596)
61276-17-3

>  <URL> (1,596)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,597)
3144

>  <Formula> (1,597)
C15H22O9

>  <MolWeight> (1,597)
346.32978

>  <Cat> (1,597)
S5459

>  <Name> (1,597)
Aucubin

>  <Synonyms> (1,597)
Rhinanthin

>  <Target> (1,597)
Immunology & Inflammation related

>  <Form> (1,597)
free base

>  <CAS> (1,597)
479-98-1

>  <URL> (1,597)
http://selleckchem.com/products/aucubin.html

$$$$
S5462 5-O-Methylvisammioside.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,598)
3147

>  <Formula> (1,598)
C22H28O10

>  <MolWeight> (1,598)
452.45172

>  <Cat> (1,598)
S5462

>  <Name> (1,598)
5-O-Methylvisammioside

>  <Synonyms> (1,598)
N/A

>  <Target> (1,598)
Others

>  <Form> (1,598)
free base

>  <CAS> (1,598)
84272-85-5

>  <URL> (1,598)
http://selleckchem.com/products/5-o-methylvisammioside.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,599)
3148

>  <Formula> (1,599)
C32H50O8

>  <MolWeight> (1,599)
562.7346

>  <Cat> (1,599)
S5463

>  <Name> (1,599)
Curcurbitacin IIA

>  <Synonyms> (1,599)
Cucurbitacin Iia, CuIIa, Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (1,599)
Immunology & Inflammation related

>  <Form> (1,599)
free base

>  <CAS> (1,599)
58546-34-2

>  <URL> (1,599)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,600)
3149

>  <Formula> (1,600)
C20H16O5

>  <MolWeight> (1,600)
336.33804

>  <Cat> (1,600)
S5464

>  <Name> (1,600)
Psoralidin

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
Estrogen/progestogen Receptor

>  <Form> (1,600)
free base

>  <CAS> (1,600)
18642-23-4

>  <URL> (1,600)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/01142513072D

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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,601)
3150

>  <Formula> (1,601)
C17H26O11

>  <MolWeight> (1,601)
406.38174

>  <Cat> (1,601)
S5465

>  <Name> (1,601)
Morroniside

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
MMP,Pyroptosis

>  <Form> (1,601)
free base

>  <CAS> (1,601)
25406-64-8

>  <URL> (1,601)
http://selleckchem.com/products/morroniside.html

$$$$
S5471 Monotropein.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0831    4.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9076    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2590    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  1  0  0  0
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  4 11  1  6  0  0  0
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 14  7  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
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 20 24  1  1  0  0  0
 21 25  1  1  0  0  0
 21 23  1  0  0  0  0
 23 26  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,602)
3153

>  <Formula> (1,602)
C16H22O11

>  <MolWeight> (1,602)
390.33928

>  <Cat> (1,602)
S5471

>  <Name> (1,602)
Monotropein

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
Immunology & Inflammation related

>  <Form> (1,602)
free base

>  <CAS> (1,602)
5945-50-6

>  <URL> (1,602)
http://selleckchem.com/products/monotropein.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    6.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5640    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    7.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2325    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1059    0.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2882    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,603)
3155

>  <Formula> (1,603)
C21H34ClN3O5S

>  <MolWeight> (1,603)
476.02976

>  <Cat> (1,603)
S5473

>  <Name> (1,603)
Pivmecillinam hydrochloride

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
Antibiotics,Bacterial

>  <Form> (1,603)
hydrochloride

>  <CAS> (1,603)
32887-03-9

>  <URL> (1,603)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,604)
3158

>  <Formula> (1,604)
C22H29FO4

>  <MolWeight> (1,604)
376.4616632

>  <Cat> (1,604)
S5486

>  <Name> (1,604)
Fluorometholone

>  <Synonyms> (1,604)
Oxylone

>  <Target> (1,604)
Glucocorticoid Receptor

>  <Form> (1,604)
free base

>  <CAS> (1,604)
426-13-1

>  <URL> (1,604)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5517 N-Phenylanthranilic acid.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
3162

>  <Formula> (1,605)
C13H11NO2

>  <MolWeight> (1,605)
213.23194

>  <Cat> (1,605)
S5517

>  <Name> (1,605)
Fenamic acid

>  <Synonyms> (1,605)
N-Phenylanthranilic acid, 2-(Phenylamino)benzoic acid, 2-Anilinobenzoic acid, Diphenylamine-2-carboxylic acid

>  <Target> (1,605)
Immunology & Inflammation related

>  <Form> (1,605)
free base

>  <CAS> (1,605)
91-40-7

>  <URL> (1,605)
http://selleckchem.com/products/fenamic-acid.html

$$$$
S5525 SodiuM Metatungstate.cdx
csChFnd80/01142513072D

 58 39  0  0  0  0  0  0  0  0999 V2000
   15.9233    6.7929    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   14.6140    6.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,606)
3166

>  <Formula> (1,606)
H2Na6O40W12

>  <MolWeight> (1,606)
2986.0105

>  <Cat> (1,606)
S5525

>  <Name> (1,606)
SodiuM Metatungstate

>  <Synonyms> (1,606)
Sodium Polytungstate

>  <Target> (1,606)
CD markers

>  <Form> (1,606)
salt

>  <CAS> (1,606)
12141-67-2

>  <URL> (1,606)
http://selleckchem.com/products/sodium-metatungstate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,607)
3167

>  <Formula> (1,607)
C25H37NO4

>  <MolWeight> (1,607)
415.56558

>  <Cat> (1,607)
S5527

>  <Name> (1,607)
Salmeterol

>  <Synonyms> (1,607)
Astmerole, GR-33343X, SN408D

>  <Target> (1,607)
Adrenergic Receptor

>  <Form> (1,607)
free base

>  <CAS> (1,607)
89365-50-4

>  <URL> (1,607)
http://selleckchem.com/products/salmeterol.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,608)
3172

>  <Formula> (1,608)
C5H7N3O2

>  <MolWeight> (1,608)
141.12798

>  <Cat> (1,608)
S5541

>  <Name> (1,608)
Dimetridazole

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (1,608)
free base

>  <CAS> (1,608)
551-92-8

>  <URL> (1,608)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,609)
3174

>  <Formula> (1,609)
C5H10O5

>  <MolWeight> (1,609)
150.1299

>  <Cat> (1,609)
S5544

>  <Name> (1,609)
D-Ribose

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
Others

>  <Form> (1,609)
free base

>  <CAS> (1,609)
50-69-1

>  <URL> (1,609)
http://selleckchem.com/products/d-ribose.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 17  1  0  0  0  0
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  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,610)
3176

>  <Formula> (1,610)
C17H26O3

>  <MolWeight> (1,610)
278.38654

>  <Cat> (1,610)
S5551

>  <Name> (1,610)
6-Paradol

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
COX

>  <Form> (1,610)
free base

>  <CAS> (1,610)
27113-22-0

>  <URL> (1,610)
http://selleckchem.com/products/6-paradol.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    3.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3384    4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,611)
3178

>  <Formula> (1,611)
C14H26ClN3O9

>  <MolWeight> (1,611)
415.82394

>  <Cat> (1,611)
S5553

>  <Name> (1,611)
Kasugamycin hydrochloride

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
Antineoplastic and Immunosuppressive Antibiotics,Fungal,Selection Antibiotics for Transfected Cell

>  <Form> (1,611)
hydrochloride

>  <CAS> (1,611)
19408-46-9

>  <URL> (1,611)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/01142513072D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,612)
3179

>  <Formula> (1,612)
C49H76O20

>  <MolWeight> (1,612)
985.11574

>  <Cat> (1,612)
S5554

>  <Name> (1,612)
Lanatoside C

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (1,612)
free base

>  <CAS> (1,612)
17575-22-3

>  <URL> (1,612)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5557 Aklomide.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2262    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.7034    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4327    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2183    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.9102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3  6  2  0  0  0  0
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  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,613)
3182

>  <Formula> (1,613)
C7H5ClN2O3

>  <MolWeight> (1,613)
200.5792

>  <Cat> (1,613)
S5557

>  <Name> (1,613)
Aklomide

>  <Synonyms> (1,613)
2-Chloro-4-nitrobenzamide

>  <Target> (1,613)
Parasite

>  <Form> (1,613)
free base

>  <CAS> (1,613)
3011-89-0

>  <URL> (1,613)
http://selleckchem.com/products/aklomide.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/01142513072D

 67 69  0  0  0  0  0  0  0  0999 V2000
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    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3886    2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6111    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3108    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009    9.7705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2989    9.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    9.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  6  0  0  0
  2  5  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 20  1  1  0  0  0
 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
  5 44  1  6  0  0  0
  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
 46 47  1  0  0  0  0
 22 23  2  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21  7  1  0  0  0  0
 50 54  1  1  0  0  0
 13 14  1  1  0  0  0
 53 55  1  6  0  0  0
  7  4  1  0  0  0  0
 52 56  1  6  0  0  0
 25 30  1  0  0  0  0
 51 57  1  6  0  0  0
 26 27  2  0  0  0  0
 55 58  1  0  0  0  0
 27 28  1  0  0  0  0
 15 59  1  0  0  0  0
 28 29  1  0  0  0  0
 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
3188

>  <Formula> (1,614)
C46H83N2O17P

>  <MolWeight> (1,614)
967.128181

>  <Cat> (1,614)
S5573

>  <Name> (1,614)
Tilmicosin phosphate

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Antibiotics

>  <Form> (1,614)
phosphate

>  <CAS> (1,614)
137330-13-3

>  <URL> (1,614)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
3192

>  <Formula> (1,615)
C7H4O6

>  <MolWeight> (1,615)
184.10306

>  <Cat> (1,615)
S5579

>  <Name> (1,615)
Chelidonic acid

>  <Synonyms> (1,615)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,615)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (1,615)
free base

>  <CAS> (1,615)
99-32-1

>  <URL> (1,615)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,616)
3194

>  <Formula> (1,616)
C9H14ClN3O5

>  <MolWeight> (1,616)
279.67756

>  <Cat> (1,616)
S5582

>  <Name> (1,616)
Cytarabine hydrochloride

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
DNA/RNA Synthesis

>  <Form> (1,616)
hydrochloride

>  <CAS> (1,616)
69-74-9

>  <URL> (1,616)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,617)
3197

>  <Formula> (1,617)
C9H8O3

>  <MolWeight> (1,617)
164.15802

>  <Cat> (1,617)
S5586

>  <Name> (1,617)
3-Hydroxycinnamic acid

>  <Synonyms> (1,617)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (1,617)
Others

>  <Form> (1,617)
free base

>  <CAS> (1,617)
14755-02-3

>  <URL> (1,617)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
3198

>  <Formula> (1,618)
C10H18O

>  <MolWeight> (1,618)
154.24932

>  <Cat> (1,618)
S5594

>  <Name> (1,618)
¦Á-Terpineol

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
Prostaglandin Receptor

>  <Form> (1,618)
free base

>  <CAS> (1,618)
10482-56-1

>  <URL> (1,618)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
3199

>  <Formula> (1,619)
C10H16

>  <MolWeight> (1,619)
136.23404

>  <Cat> (1,619)
S5595

>  <Name> (1,619)
3-Carene

>  <Synonyms> (1,619)
Carene, Delta-3-Carene

>  <Target> (1,619)
COX,phosphatase

>  <Form> (1,619)
free base

>  <CAS> (1,619)
13466-78-9

>  <URL> (1,619)
http://selleckchem.com/products/3-carene.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,620)
3202

>  <Formula> (1,620)
C24H39NaO5

>  <MolWeight> (1,620)
430.55323

>  <Cat> (1,620)
S5599

>  <Name> (1,620)
Sodium cholate

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
Others

>  <Form> (1,620)
sodium salt

>  <CAS> (1,620)
361-09-1

>  <URL> (1,620)
http://selleckchem.com/products/sodium-cholate.html

$$$$

csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 22  3  1  0  0  0  0
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 14  6  2  0  0  0  0
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 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
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 11  9  2  0  0  0  0
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 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,621)
3206

>  <Formula> (1,621)
C21H24O6

>  <MolWeight> (1,621)
372.41166

>  <Cat> (1,621)
S3917

>  <Name> (1,621)
Tetrahydrocurcumin

>  <Synonyms> (1,621)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (1,621)
P450 (e.g. CYP17)

>  <CAS> (1,621)
36062-04-1

>  <URL> (1,621)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/01142513072D

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   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,622)
3207

>  <Formula> (1,622)
C20H18O6

>  <MolWeight> (1,622)
354.35332

>  <Cat> (1,622)
S3934

>  <Name> (1,622)
Acetyl Resveratrol

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
Others

>  <Form> (1,622)
free base

>  <CAS> (1,622)
42206-94-0

>  <URL> (1,622)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,623)
3210

>  <Formula> (1,623)
C16H16O3

>  <MolWeight> (1,623)
256.29644

>  <Cat> (1,623)
S3937

>  <Name> (1,623)
Pterostilbene

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Others

>  <Form> (1,623)
free base

>  <CAS> (1,623)
537-42-8

>  <URL> (1,623)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,624)
3211

>  <Formula> (1,624)
C10H11N3O5S

>  <MolWeight> (1,624)
285.27644

>  <Cat> (1,624)
S3966

>  <Name> (1,624)
Nifuratel

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Fungal

>  <Form> (1,624)
free base

>  <CAS> (1,624)
4936-47-4

>  <URL> (1,624)
https://www.selleckchem.com/products/nifuratel.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/01142513072D

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2-Aminobenzenesulfonamide

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Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (1,625)
Carbonic Anhydrase

>  <CAS> (1,625)
3306-62-5

>  <URL> (1,625)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
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csChFnd80/01142513072D

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3215

>  <Formula> (1,626)
C24H50O25

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738.6388

>  <Cat> (1,626)
S5102

>  <Name> (1,626)
Stachyose

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
Others

>  <Form> (1,626)
free base

>  <CAS> (1,626)
10094-58-3

>  <URL> (1,626)
https://www.selleckchem.com/products/stachyose.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (1,627)
3218

>  <Formula> (1,627)
C22H23ClN4O7S

>  <MolWeight> (1,627)
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>  <Cat> (1,627)
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>  <Name> (1,627)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (1,627)
E7080 mesylate

>  <Target> (1,627)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (1,627)
Mesylate

>  <CAS> (1,627)
857890-39-2

>  <URL> (1,627)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
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>  <Mol_ID> (1,628)
3219

>  <Formula> (1,628)
C43H63NO11

>  <MolWeight> (1,628)
769.96042

>  <Cat> (1,628)
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>  <Name> (1,628)
Selamectin

>  <Synonyms> (1,628)
UK-124114

>  <Target> (1,628)
Parasite

>  <Form> (1,628)
free base

>  <CAS> (1,628)
220119-17-5

>  <URL> (1,628)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,629)
3223

>  <Formula> (1,629)
C16H20N7NaO7S3

>  <MolWeight> (1,629)
541.55747

>  <Cat> (1,629)
S5352

>  <Name> (1,629)
Cefminox Sodium

>  <Synonyms> (1,629)
Meicelin, MT-141

>  <Target> (1,629)
Bacterial

>  <Form> (1,629)
sodium salt

>  <CAS> (1,629)
75498-96-3

>  <URL> (1,629)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,630)
3224

>  <Formula> (1,630)
C19H17N5O7S3

>  <MolWeight> (1,630)
523.56258

>  <Cat> (1,630)
S5356

>  <Name> (1,630)
Ceftiofur

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
Bacterial

>  <Form> (1,630)
free base

>  <CAS> (1,630)
80370-57-6

>  <URL> (1,630)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,631)
3227

>  <Formula> (1,631)
C22H28F2O5

>  <MolWeight> (1,631)
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>  <Cat> (1,631)
S5360

>  <Name> (1,631)
Diflorasone

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Immunology & Inflammation related

>  <Form> (1,631)
free base

>  <CAS> (1,631)
2557-49-5

>  <URL> (1,631)
https://www.selleckchem.com/products/diflorasone.html

$$$$
S5361 Bendazac.cdx
csChFnd80/01142513072D

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    1.2193    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    4.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    6.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    7.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    8.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    8.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    9.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,632)
3228

>  <Formula> (1,632)
C16H14N2O3

>  <MolWeight> (1,632)
282.29396

>  <Cat> (1,632)
S5361

>  <Name> (1,632)
Bendazac

>  <Synonyms> (1,632)
bendazolic acid, AF-983

>  <Target> (1,632)
Immunology & Inflammation related

>  <Form> (1,632)
free base

>  <CAS> (1,632)
20187-55-7

>  <URL> (1,632)
http://selleckchem.com/products/bendazac.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,633)
3229

>  <Formula> (1,633)
C14H19NO

>  <MolWeight> (1,633)
217.30676

>  <Cat> (1,633)
S5369

>  <Name> (1,633)
Ethoxyquin

>  <Synonyms> (1,633)
Santoquin, Santoflex, Quinol

>  <Target> (1,633)
HSP (HSP90)

>  <Form> (1,633)
free base

>  <CAS> (1,633)
91-53-2

>  <URL> (1,633)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,634)
3230

>  <Formula> (1,634)
C23H28O8

>  <MolWeight> (1,634)
432.46362

>  <Cat> (1,634)
S5373

>  <Name> (1,634)
Pseudolaric Acid B

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Fungal

>  <CAS> (1,634)
82508-31-4

>  <URL> (1,634)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
3234

>  <Formula> (1,635)
C10H12O3

>  <MolWeight> (1,635)
180.20048

>  <Cat> (1,635)
S5405

>  <Name> (1,635)
Propylparaben

>  <Synonyms> (1,635)
Propyl 4-hydroxybenzoate, 4-Hydroxybenzoic acid propyl ester, Propyl p-hydroxybenzoate, nipasol

>  <Target> (1,635)
Anti-infection

>  <CAS> (1,635)
94-13-3

>  <URL> (1,635)
https://www.selleckchem.com/products/propylparaben.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/01142513072D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.2742    3.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    2.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5548    3.0207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2269    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0537    1.3205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    5.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9759    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9000    5.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017    3.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6146    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    3.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8268    3.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6146    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097    3.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    2.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1612    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3305    1.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8265    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0888    3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2371    5.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    1.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1311    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 41  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 25 22  1  6  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 42  1  6  0  0  0
 33 38  2  0  0  0  0
 33 37  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,636)
3235

>  <Formula> (1,636)
C25H30N4O9S2

>  <MolWeight> (1,636)
594.6571

>  <Cat> (1,636)
S5411

>  <Name> (1,636)
Sultamicillin

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
¦Â-lactamase

>  <Form> (1,636)
free base

>  <CAS> (1,636)
76497-13-7

>  <URL> (1,636)
http://selleckchem.com/products/sultamicillin.html

$$$$
S5414 Diflucortolone valerate.cdx
csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0605    3.5236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8033    4.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1712    4.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1112    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7752    5.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8203    2.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    5.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4565    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6307    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    6.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    6.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3516    6.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    4.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7398    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    7.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2654    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9252    8.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3409    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7434    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    4.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 11  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
3237

>  <Formula> (1,637)
C27H36F2O5

>  <MolWeight> (1,637)
478.5685464

>  <Cat> (1,637)
S5414

>  <Name> (1,637)
Diflucortolone valerate

>  <Synonyms> (1,637)
Afusona, Diflucortolone 21-valerate

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
59198-70-8

>  <URL> (1,637)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/01142513072D

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   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
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  5 11  1  6  0  0  0
 21 42  1  1  0  0  0
  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
 32 44  1  1  0  0  0
 21 22  1  0  0  0  0
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 35 46  1  1  0  0  0
 24 23  1  0  0  0  0
 29 47  1  1  0  0  0
 24 25  1  0  0  0  0
 24 48  1  1  0  0  0
 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
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 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
3238

>  <Formula> (1,638)
C42H68O13

>  <MolWeight> (1,638)
780.98152

>  <Cat> (1,638)
S5466

>  <Name> (1,638)
Saikosaponin A

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
Immunology & Inflammation related

>  <Form> (1,638)
free base

>  <CAS> (1,638)
20736-09-8

>  <URL> (1,638)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
3241

>  <Formula> (1,639)
C10H7N3O4S

>  <MolWeight> (1,639)
265.24528

>  <Cat> (1,639)
S5394

>  <Name> (1,639)
Tizoxanide

>  <Synonyms> (1,639)
Desacetyl-nitazoxanide

>  <Target> (1,639)
HCV Protease

>  <Form> (1,639)
free base

>  <CAS> (1,639)
173903-47-4

>  <URL> (1,639)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/01142513072D

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.6660    5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6868    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,640)
3242

>  <Formula> (1,640)
C25H34N4O9

>  <MolWeight> (1,640)
534.55886

>  <Cat> (1,640)
S5647

>  <Name> (1,640)
Emedastine Difumarate

>  <Synonyms> (1,640)
Rapimine, Emedastine fumarate

>  <Target> (1,640)
Histamine Receptor

>  <Form> (1,640)
Difumarate

>  <CAS> (1,640)
87233-62-3

>  <URL> (1,640)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,641)
3243

>  <Formula> (1,641)
C17H14N2O6S

>  <MolWeight> (1,641)
374.36786

>  <Cat> (1,641)
S5648

>  <Name> (1,641)
Iguratimod

>  <Synonyms> (1,641)
T-614

>  <Target> (1,641)
Immunology & Inflammation related

>  <Form> (1,641)
free base

>  <CAS> (1,641)
123663-49-0

>  <URL> (1,641)
http://selleckchem.com/products/iguratimod.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,642)
3245

>  <Formula> (1,642)
C13H21NO3

>  <MolWeight> (1,642)
239.31074

>  <Cat> (1,642)
S5494

>  <Name> (1,642)
Salbutamol

>  <Synonyms> (1,642)
Albuterol

>  <Target> (1,642)
Adrenergic Receptor

>  <Form> (1,642)
free base

>  <CAS> (1,642)
18559-94-9

>  <URL> (1,642)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  0  0  0  0
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 12  5  1  0  0  0  0
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 17  7  2  0  0  0  0
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 21  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,643)
3246

>  <Formula> (1,643)
C20H24Cl3N3O

>  <MolWeight> (1,643)
428.78306

>  <Cat> (1,643)
S5500

>  <Name> (1,643)
Amodiaquine hydrochloride

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
Immunology & Inflammation related

>  <Form> (1,643)
dihydrochloride

>  <CAS> (1,643)
69-44-3

>  <URL> (1,643)
https://www.selleckchem.com/products/amodiaquine-hydrochloride.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,644)
3247

>  <Formula> (1,644)
C23H32O6

>  <MolWeight> (1,644)
404.49658

>  <Cat> (1,644)
S5501

>  <Name> (1,644)
Hydrocortisone acetate

>  <Synonyms> (1,644)
Cortisol 21-acetate

>  <Target> (1,644)
Immunology & Inflammation related

>  <Form> (1,644)
free base

>  <CAS> (1,644)
50-03-3

>  <URL> (1,644)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,645)
3250

>  <Formula> (1,645)
C7H5N3O2

>  <MolWeight> (1,645)
163.1335

>  <Cat> (1,645)
S5542

>  <Name> (1,645)
7-Nitroindazole

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
NOS

>  <Form> (1,645)
free base

>  <CAS> (1,645)
2942-42-9

>  <URL> (1,645)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/01142513072D

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    7.2803    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    9.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6367   12.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7048   10.5129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7048    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2393    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    9.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    9.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    4.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3484    4.2052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1360    3.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5200    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2185    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
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 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 36 42  1  0  0  0  0
 43 37  1  6  0  0  0
 40 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 48 52  1  1  0  0  0
 48 49  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (1,646)
3252

>  <Formula> (1,646)
C41H67NO15

>  <MolWeight> (1,646)
813.96838

>  <Cat> (1,646)
S5560

>  <Name> (1,646)
Midecamycin

>  <Synonyms> (1,646)
Espinomycin A, Medecamycin A1, Platenomycin B1, Rubimycin, Turimycin P3

>  <Target> (1,646)
Antibiotics,Bacterial

>  <Form> (1,646)
free base

>  <CAS> (1,646)
35457-80-8

>  <URL> (1,646)
http://selleckchem.com/products/midecamycin.html

$$$$
S5621 Cilastatin.cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.2000    6.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2000    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    8.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,647)
3254

>  <Formula> (1,647)
C16H26N2O5S

>  <MolWeight> (1,647)
358.45304

>  <Cat> (1,647)
S5621

>  <Name> (1,647)
Cilastatin

>  <Synonyms> (1,647)
MK0791

>  <Target> (1,647)
Others

>  <Form> (1,647)
free base

>  <CAS> (1,647)
82009-34-5

>  <URL> (1,647)
http://selleckchem.com/products/cilastatin.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
3256

>  <Formula> (1,648)
C32H31BrN2O2

>  <MolWeight> (1,648)
555.50474

>  <Cat> (1,648)
S5623

>  <Name> (1,648)
Bedaquiline

>  <Synonyms> (1,648)
TMC-207, R207910

>  <Target> (1,648)
ATPase

>  <Form> (1,648)
free base

>  <CAS> (1,648)
843663-66-1

>  <URL> (1,648)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/01142513072D

 18 16  0  0  0  0  0  0  0  0999 V2000
    1.2094    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.3089    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1386    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   10.9719    0.4375    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  6 16  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  7 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
A   18
2-7
M  END
>  <Mol_ID> (1,649)
3257

>  <Formula> (1,649)
C15H26ClNR

>  <MolWeight> (1,649)
255.82664

>  <Cat> (1,649)
S5626

>  <Name> (1,649)
Benzalkonium chloride

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
Others

>  <Form> (1,649)
free base

>  <CAS> (1,649)
63449-41-2, 8001-54-5

>  <URL> (1,649)
https://www.selleckchem.com/products/benzalkonium-chloride.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/01142513072D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    5.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3849    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971    2.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906    0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5467    1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    6.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 29  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,650)
3258

>  <Formula> (1,650)
C25H23N8NaO7S2

>  <MolWeight> (1,650)
634.61929

>  <Cat> (1,650)
S5353

>  <Name> (1,650)
Cefpiramide sodium

>  <Synonyms> (1,650)
SM-1652, wy-44635

>  <Target> (1,650)
Antibiotics,Bacterial

>  <CAS> (1,650)
74849-93-7

>  <URL> (1,650)
http://selleckchem.com/products/cefpiramide-sodium.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    7.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    9.1865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7576    3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    9.1351    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,651)
3260

>  <Formula> (1,651)
C9H12N5NaO4

>  <MolWeight> (1,651)
277.21245

>  <Cat> (1,651)
S5065

>  <Name> (1,651)
Ganciclovir sodium

>  <Synonyms> (1,651)
RS-21592 sodium, Cytovene IV sodium, BW 759 sodium, 2'-Nor-2'-deoxyguanosine sodium

>  <Target> (1,651)
CMV

>  <CAS> (1,651)
107910-75-8

>  <URL> (1,651)
https://www.selleckchem.com/products/ganciclovir-sodium.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,652)
3262

>  <Formula> (1,652)
C9H10O5

>  <MolWeight> (1,652)
198.1727

>  <Cat> (1,652)
S5550

>  <Name> (1,652)
Ethyl gallate

>  <Synonyms> (1,652)
Phyllemblin, gallic acid ethyl ester

>  <Target> (1,652)
Bcl-2,Caspase

>  <CAS> (1,652)
831-61-8

>  <URL> (1,652)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7430    3.8938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 28 18  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,653)
3264

>  <Formula> (1,653)
C21H20ClF2N3O3

>  <MolWeight> (1,653)
435.8516064

>  <Cat> (1,653)
S5041

>  <Name> (1,653)
Difloxacin hydrochloride

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
Antibiotics

>  <Form> (1,653)
hydrochloride

>  <CAS> (1,653)
91296-86-5

>  <URL> (1,653)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$

csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
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  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
3267

>  <Formula> (1,654)
C11H12O3

>  <MolWeight> (1,654)
192.21118

>  <Cat> (1,654)
S5834

>  <Name> (1,654)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Immunology & Inflammation related

>  <Form> (1,654)
ethyl ester

>  <CAS> (1,654)
7362-39-2

>  <URL> (1,654)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
3268

>  <Formula> (1,655)
C9H12O2

>  <MolWeight> (1,655)
152.19038

>  <Cat> (1,655)
S5835

>  <Name> (1,655)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Others

>  <Form> (1,655)
Free Base

>  <CAS> (1,655)
10210-17-0

>  <URL> (1,655)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
3269

>  <Formula> (1,656)
C10H14N4O2

>  <MolWeight> (1,656)
222.24376

>  <Cat> (1,656)
S5836

>  <Name> (1,656)
IBMX

>  <Synonyms> (1,656)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (1,656)
PDE

>  <Form> (1,656)
Free Base

>  <CAS> (1,656)
28822-58-4

>  <URL> (1,656)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
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 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (1,657)
3271

>  <Formula> (1,657)
C8H18N4O2

>  <MolWeight> (1,657)
202.25412

>  <Cat> (1,657)
S5838

>  <Name> (1,657)
SDMA

>  <Synonyms> (1,657)
symmetric dimethylarginine

>  <Target> (1,657)
Others

>  <Form> (1,657)
Free Base

>  <CAS> (1,657)
30344-00-4

>  <URL> (1,657)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,658)
3272

>  <Formula> (1,658)
C10H12N2O3

>  <MolWeight> (1,658)
208.21388

>  <Cat> (1,658)
S5839

>  <Name> (1,658)
L-Kynurenine

>  <Synonyms> (1,658)
(S)-Kynurenine

>  <Target> (1,658)
AhR

>  <Form> (1,658)
Free Base

>  <CAS> (1,658)
2922-83-0

>  <URL> (1,658)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,659)
3277

>  <Formula> (1,659)
C15H12O

>  <MolWeight> (1,659)
208.25518

>  <Cat> (1,659)
S5845

>  <Name> (1,659)
Chalcone

>  <Synonyms> (1,659)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,659)
Fungal

>  <Form> (1,659)
Free Base

>  <CAS> (1,659)
94-41-7

>  <URL> (1,659)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,660)
3279

>  <Formula> (1,660)
C16H14O2

>  <MolWeight> (1,660)
238.28116

>  <Cat> (1,660)
S5851

>  <Name> (1,660)
4'-Methoxychalcone

>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
PPAR,TNF-alpha

>  <Form> (1,660)
Free Base

>  <CAS> (1,660)
959-23-9

>  <URL> (1,660)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,661)
3284

>  <Formula> (1,661)
C13H13N3O4

>  <MolWeight> (1,661)
275.26002

>  <Cat> (1,661)
S5863

>  <Name> (1,661)
Metronidazole Benzoate

>  <Synonyms> (1,661)
Benzoyl metronidazole

>  <Target> (1,661)
Bacterial

>  <Form> (1,661)
Benzoate

>  <CAS> (1,661)
13182-89-3

>  <URL> (1,661)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,662)
3285

>  <Formula> (1,662)
C21H28O5

>  <MolWeight> (1,662)
360.44402

>  <Cat> (1,662)
S5869

>  <Name> (1,662)
Cortisone

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Immunology & Inflammation related

>  <Form> (1,662)
Free Base

>  <CAS> (1,662)
53-06-5

>  <URL> (1,662)
https://www.selleckchem.com/products/cortisone.html

$$$$

csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 14  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,663)
3286

>  <Formula> (1,663)
C18H17NO5

>  <MolWeight> (1,663)
327.33128

>  <Cat> (1,663)
S5871

>  <Name> (1,663)
Trans-Tranilast

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Immunology & Inflammation related

>  <Form> (1,663)
Free Base

>  <CAS> (1,663)
70806-55-2

>  <URL> (1,663)
https://www.selleckchem.com/products/trans-tranilast.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,664)
3292

>  <Formula> (1,664)
C16H15N3O3

>  <MolWeight> (1,664)
297.3086

>  <Cat> (1,664)
S5903

>  <Name> (1,664)
JANEX-1

>  <Synonyms> (1,664)
WHI-P131

>  <Target> (1,664)
JAK

>  <Form> (1,664)
Free Base

>  <CAS> (1,664)
202475-60-3

>  <URL> (1,664)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,665)
3293

>  <Formula> (1,665)
C16H13Br2N3O3

>  <MolWeight> (1,665)
455.10072

>  <Cat> (1,665)
S5904

>  <Name> (1,665)
WHI-P97

>  <Synonyms> (1,665)
N/A

>  <Target> (1,665)
JAK

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
211555-05-4

>  <URL> (1,665)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
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   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,666)
3294

>  <Formula> (1,666)
C8H16N2O4

>  <MolWeight> (1,666)
204.22364

>  <Cat> (1,666)
S5905

>  <Name> (1,666)
Suberohydroxamic acid

>  <Synonyms> (1,666)
suberic bishydroxamic acid

>  <Target> (1,666)
HDAC

>  <Form> (1,666)
Free Base

>  <CAS> (1,666)
38937-66-5

>  <URL> (1,666)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,667)
3299

>  <Formula> (1,667)
C21H16N2O2S

>  <MolWeight> (1,667)
360.42894

>  <Cat> (1,667)
S5913

>  <Name> (1,667)
Cambinol

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
Phospholipase (e.g. PLA)

>  <Form> (1,667)
Free Base

>  <CAS> (1,667)
14513-15-6

>  <URL> (1,667)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/01142513072D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,668)
3303

>  <Formula> (1,668)
C22H23N5O2

>  <MolWeight> (1,668)
389.45032

>  <Cat> (1,668)
S5917

>  <Name> (1,668)
Solcitinib

>  <Synonyms> (1,668)
GLPG0778, GSK2586184

>  <Target> (1,668)
JAK

>  <Form> (1,668)
Free Base

>  <CAS> (1,668)
1206163-45-2

>  <URL> (1,668)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/01142513072D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6520    7.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,669)
3304

>  <Formula> (1,669)
C22H15FN4O2S

>  <MolWeight> (1,669)
418.4435032

>  <Cat> (1,669)
S5918

>  <Name> (1,669)
CAY10602

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Sirtuin

>  <Form> (1,669)
Free Base

>  <CAS> (1,669)
374922-43-7

>  <URL> (1,669)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/01142513072D

 26 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   26
0.5H2O
M  END
>  <Mol_ID> (1,670)
3308

>  <Formula> (1,670)
C17H28Cl3N5R

>  <MolWeight> (1,670)
408.79672

>  <Cat> (1,670)
S5924

>  <Name> (1,670)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (1,670)
OPB-2045, OPB-2045G

>  <Target> (1,670)
Bacterial

>  <Form> (1,670)
Hydrochloride semihydrate

>  <CAS> (1,670)
218282-71-4

>  <URL> (1,670)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,671)
3309

>  <Formula> (1,671)
C21H27ClN2O5

>  <MolWeight> (1,671)
422.90248

>  <Cat> (1,671)
S5925

>  <Name> (1,671)
Olodaterol hydrochloride

>  <Synonyms> (1,671)
BI-1744 HCl

>  <Target> (1,671)
Adrenergic Receptor

>  <Form> (1,671)
hydrochloride

>  <CAS> (1,671)
869477-96-3

>  <URL> (1,671)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,672)
3310

>  <Formula> (1,672)
C17H27Cl2NO

>  <MolWeight> (1,672)
332.30838

>  <Cat> (1,672)
S5926

>  <Name> (1,672)
Pitolisant hydrochloride

>  <Synonyms> (1,672)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (1,672)
Histamine Receptor

>  <Form> (1,672)
hydrochloride

>  <CAS> (1,672)
903576-44-3

>  <URL> (1,672)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
3311

>  <Formula> (1,673)
C11H16ClN5

>  <MolWeight> (1,673)
253.73124

>  <Cat> (1,673)
S5927

>  <Name> (1,673)
Proguanil

>  <Synonyms> (1,673)
chlorguanide, chloroguanide

>  <Target> (1,673)
Anti-infection,DHFR

>  <Form> (1,673)
Free Base

>  <CAS> (1,673)
500-92-5

>  <URL> (1,673)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
3312

>  <Formula> (1,674)
C15H22O

>  <MolWeight> (1,674)
218.33458

>  <Cat> (1,674)
S5928

>  <Name> (1,674)
Zerumbone

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Others

>  <Form> (1,674)
Free Base

>  <CAS> (1,674)
471-05-6

>  <URL> (1,674)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/01142513072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
3313

>  <Formula> (1,675)
C13H22O4

>  <MolWeight> (1,675)
242.31138

>  <Cat> (1,675)
S5929

>  <Name> (1,675)
4-Octyl Itaconate

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
Nrf2

>  <Form> (1,675)
Free Base

>  <CAS> (1,675)
3133-16-2

>  <URL> (1,675)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7046    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,676)
3317

>  <Formula> (1,676)
C25H32N2O4

>  <MolWeight> (1,676)
424.53258

>  <Cat> (1,676)
S5935

>  <Name> (1,676)
Alvimopan

>  <Synonyms> (1,676)
LY 246736, ADL 8-2698

>  <Target> (1,676)
Opioid Receptor

>  <Form> (1,676)
Free Base

>  <CAS> (1,676)
156053-89-3

>  <URL> (1,676)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,677)
3318

>  <Formula> (1,677)
C19H33NO2

>  <MolWeight> (1,677)
307.47082

>  <Cat> (1,677)
S5950

>  <Name> (1,677)
Fingolimod

>  <Synonyms> (1,677)
FTY-720A, FTY-720

>  <Target> (1,677)
S1P Receptor

>  <Form> (1,677)
Free Base

>  <CAS> (1,677)
162359-55-9

>  <URL> (1,677)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (1,678)
3323

>  <Formula> (1,678)
C25H21F3N6O3S

>  <MolWeight> (1,678)
542.5328496

>  <Cat> (1,678)
S7965

>  <Name> (1,678)
PLX8394

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
Raf

>  <Form> (1,678)
Free Base

>  <CAS> (1,678)
1393466-87-9

>  <URL> (1,678)
http://www.selleckchem.com/products/plx8394.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/01142513072D

 29 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,679)
3325

>  <Formula> (1,679)
C20H26N2O2

>  <MolWeight> (1,679)
326.43264

>  <Cat> (1,679)
S5371

>  <Name> (1,679)
Ajmaline

>  <Synonyms> (1,679)
Cardiorythmine, Tachmalin

>  <Target> (1,679)
Potassium Channel

>  <Form> (1,679)
free base

>  <CAS> (1,679)
4360-12-7

>  <URL> (1,679)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,680)
3328

>  <Formula> (1,680)
C18H19Cl2NS

>  <MolWeight> (1,680)
352.32116

>  <Cat> (1,680)
S5399

>  <Name> (1,680)
Chlorprothixene hydrochloride

>  <Synonyms> (1,680)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (1,680)
Dopamine Receptor

>  <Form> (1,680)
free base

>  <CAS> (1,680)
6469-93-8

>  <URL> (1,680)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  2  0  0  0  0
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 22 24  1  0  0  0  0
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  9 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
3330

>  <Formula> (1,681)
C19H17N2NaO4S

>  <MolWeight> (1,681)
392.40405

>  <Cat> (1,681)
S5418

>  <Name> (1,681)
Parecoxib Sodium

>  <Synonyms> (1,681)
SC-69124 Sodium

>  <Target> (1,681)
COX

>  <Form> (1,681)
free base

>  <CAS> (1,681)
198470-85-8

>  <URL> (1,681)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5531 Doripenem.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1569    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,682)
3331

>  <Formula> (1,682)
C15H24N4O6S2

>  <MolWeight> (1,682)
420.50426

>  <Cat> (1,682)
S5531

>  <Name> (1,682)
Doripenem

>  <Synonyms> (1,682)
S 4661

>  <Target> (1,682)
Antibiotics

>  <Form> (1,682)
free base

>  <CAS> (1,682)
148016-81-3

>  <URL> (1,682)
https://www.selleckchem.com/products/doripenem.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5660    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4116    2.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,683)
3335

>  <Formula> (1,683)
C17H15FN6O3

>  <MolWeight> (1,683)
370.3378032

>  <Cat> (1,683)
S5278

>  <Name> (1,683)
Tedizolid (TR-700)

>  <Target> (1,683)
Antibiotics,Bacterial

>  <CAS> (1,683)
856866-72-3

>  <URL> (1,683)
https://www.selleckchem.com/products/tedizolid.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,684)
3336

>  <Formula> (1,684)
C10H20O3

>  <MolWeight> (1,684)
188.264

>  <Cat> (1,684)
S5370

>  <Name> (1,684)
10-Hydroxydecanoic acid

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
1679-53-4

>  <URL> (1,684)
https://www.selleckchem.com/products/10-hydroxydecanoic-acid.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,685)
3338

>  <Formula> (1,685)
C52H97NO18S

>  <MolWeight> (1,685)
1056.38748

>  <Cat> (1,685)
S5532

>  <Name> (1,685)
Erythromycin estolate

>  <Synonyms> (1,685)
Lubomycine B

>  <Target> (1,685)
Bacterial

>  <Form> (1,685)
free base

>  <CAS> (1,685)
3521-62-8

>  <URL> (1,685)
https://www.selleckchem.com/products/erythromycin-estolate.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,686)
3339

>  <Formula> (1,686)
C21H24FN3O4

>  <MolWeight> (1,686)
401.4313632

>  <Cat> (1,686)
S5535

>  <Name> (1,686)
Moxifloxacin

>  <Synonyms> (1,686)
BAY12-8039

>  <Target> (1,686)
Antibiotics,Bacterial

>  <Form> (1,686)
free base

>  <CAS> (1,686)
151096-09-2

>  <URL> (1,686)
https://www.selleckchem.com/products/moxifloxacin.html

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,687)
3346

>  <Formula> (1,687)
C37H46NNaO12

>  <MolWeight> (1,687)
719.75041

>  <Cat> (1,687)
S5054

>  <Name> (1,687)
Rifamycin sodium salt

>  <Target> (1,687)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <CAS> (1,687)
14897-39-3

>  <URL> (1,687)
https://www.selleckchem.com/products/rifamycin-sodium-salt.html

$$$$
S5391 ¦Á-Boswellic acid.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,688)
3348

>  <Formula> (1,688)
C30H48O3

>  <MolWeight> (1,688)
456.70032

>  <Cat> (1,688)
S5391

>  <Name> (1,688)
¦Á-Boswellic acid

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
471-66-9

>  <URL> (1,688)
https://www.selleckchem.com/products/alpha-boswellic-acid.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,689)
3350

>  <Formula> (1,689)
C17H19F2N3O3

>  <MolWeight> (1,689)
351.3478664

>  <Cat> (1,689)
S5491

>  <Name> (1,689)
Lomefloxacin

>  <Synonyms> (1,689)
SC47111A

>  <Target> (1,689)
Antibiotics,Bacterial

>  <Form> (1,689)
free base

>  <CAS> (1,689)
98079-51-7

>  <URL> (1,689)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,690)
3354

>  <Formula> (1,690)
C11H12O4

>  <MolWeight> (1,690)
208.21058

>  <Cat> (1,690)
S5640

>  <Name> (1,690)
Ethyl caffeate

>  <Synonyms> (1,690)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (1,690)
COX,NF-¦ÊB,NOS,PGES

>  <CAS> (1,690)
102-37-4

>  <URL> (1,690)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,691)
3355

>  <Formula> (1,691)
C17H13N3O5S2

>  <MolWeight> (1,691)
403.43222

>  <Cat> (1,691)
S5700

>  <Name> (1,691)
Phthalylsulfathiazole

>  <Synonyms> (1,691)
Sulfathalidine

>  <Target> (1,691)
Anti-infection

>  <Form> (1,691)
free base

>  <CAS> (1,691)
85-73-4

>  <URL> (1,691)
https://www.selleckchem.com/products/phthalylsulfathiazole.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/01142513072D

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>  <Formula> (1,692)
C22H30Cl2N10

>  <MolWeight> (1,692)
505.4466

>  <Cat> (1,692)
S5397

>  <Name> (1,692)
Chlorhexidine

>  <Target> (1,692)
Anti-infection

>  <Form> (1,692)
free base

>  <CAS> (1,692)
55-56-1

>  <URL> (1,692)
https://www.selleckchem.com/products/chlorhexidine.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,693)
3363

>  <Formula> (1,693)
C27H44O2

>  <MolWeight> (1,693)
400.63706

>  <Cat> (1,693)
S5477

>  <Name> (1,693)
Gefarnate

>  <Synonyms> (1,693)
Geranyl farnesylacetate

>  <Target> (1,693)
Others

>  <Form> (1,693)
free base

>  <CAS> (1,693)
51-77-4

>  <URL> (1,693)
https://www.selleckchem.com/products/gefarnate.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,694)
3367

>  <Formula> (1,694)
C27H30O6

>  <MolWeight> (1,694)
450.5235

>  <Cat> (1,694)
S5450

>  <Name> (1,694)
Sofalcone

>  <Synonyms> (1,694)
SU-88

>  <Target> (1,694)
Others

>  <Form> (1,694)
free base

>  <CAS> (1,694)
64506-49-6

>  <URL> (1,694)
https://www.selleckchem.com/products/sofalcone.html

$$$$
S5475 Novaluron.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,695)
3368

>  <Formula> (1,695)
C17H9ClF8N2O4

>  <MolWeight> (1,695)
492.7045856

>  <Cat> (1,695)
S5475

>  <Name> (1,695)
Novaluron

>  <Synonyms> (1,695)
Rimon

>  <Target> (1,695)
Anti-infection

>  <Form> (1,695)
free base

>  <CAS> (1,695)
116714-46-6

>  <URL> (1,695)
https://www.selleckchem.com/products/novaluron.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,696)
3369

>  <Formula> (1,696)
C25H26N9NaO8S2

>  <MolWeight> (1,696)
667.64921

>  <Cat> (1,696)
S5487

>  <Name> (1,696)
Cefoperazone sodium

>  <Synonyms> (1,696)
CP 52640-2

>  <Target> (1,696)
Antibiotics,Bacterial

>  <Form> (1,696)
free base

>  <CAS> (1,696)
62893-20-3

>  <URL> (1,696)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,697)
3371

>  <Formula> (1,697)
C15H18N4O8S2

>  <MolWeight> (1,697)
446.45542

>  <Cat> (1,697)
S3623

>  <Name> (1,697)
Ceftibuten dihydrate

>  <Synonyms> (1,697)
Sch-39720 dihydrate

>  <Target> (1,697)
Bacterial

>  <CAS> (1,697)
118081-34-8

>  <URL> (1,697)
https://www.selleckchem.com/products/ceftibuten-dihydrate.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,698)
3373

>  <Formula> (1,698)
C8H10N2O3S

>  <MolWeight> (1,698)
214.2416

>  <Cat> (1,698)
S5546

>  <Name> (1,698)
Sulfacetamide

>  <Synonyms> (1,698)
Acetosulfamine

>  <Target> (1,698)
Bacterial

>  <Form> (1,698)
free base

>  <CAS> (1,698)
144-80-9

>  <URL> (1,698)
https://www.selleckchem.com/products/sulfacetamide.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,699)
3380

>  <Formula> (1,699)
C34H24N6Na4O16S4

>  <MolWeight> (1,699)
992.80404

>  <Cat> (1,699)
S5609

>  <Name> (1,699)
Chicago Sky Blue 6B

>  <Synonyms> (1,699)
Direct Blue 1, Pontamine sky blue

>  <Target> (1,699)
MIF

>  <Form> (1,699)
free base

>  <CAS> (1,699)
2610-05-1

>  <URL> (1,699)
https://www.selleckchem.com/products/chicago-sky-blue-6b.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/01142513072D

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    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.8608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,700)
3382

>  <Formula> (1,700)
C14H9N4NaO5

>  <MolWeight> (1,700)
336.23483

>  <Cat> (1,700)
S5478

>  <Name> (1,700)
Dantrolene sodium

>  <Synonyms> (1,700)
F 440

>  <Target> (1,700)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,700)
free base

>  <CAS> (1,700)
14663-23-1

>  <URL> (1,700)
https://www.selleckchem.com/products/s5478-dantrolene-sodium.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/01142513072D

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    6.0496    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2621    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
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  2  5  1  0  0  0  0
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 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,701)
3384

>  <Formula> (1,701)
C17H26N2O

>  <MolWeight> (1,701)
274.40114

>  <Cat> (1,701)
S5504

>  <Name> (1,701)
Ropivacaine

>  <Target> (1,701)
Others

>  <CAS> (1,701)
84057-95-4

>  <URL> (1,701)
https://www.selleckchem.com/products/ropivacaine.html

$$$$
S5619 Betahistine.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,702)
3385

>  <Formula> (1,702)
C8H12N2

>  <MolWeight> (1,702)
136.19428

>  <Cat> (1,702)
S5619

>  <Name> (1,702)
Betahistine

>  <Target> (1,702)
Histamine Receptor

>  <Form> (1,702)
free base

>  <CAS> (1,702)
5638-76-6

>  <URL> (1,702)
https://www.selleckchem.com/products/betahistine.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/01142513072D

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    8.9412    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,703)
3386

>  <Formula> (1,703)
C27H39Cl2N9O7S3

>  <MolWeight> (1,703)
768.75566

>  <Cat> (1,703)
S5637

>  <Name> (1,703)
Cefotiam Hexetil Hydrochloride

>  <Target> (1,703)
Antibiotics,Bacterial

>  <Form> (1,703)
free base

>  <CAS> (1,703)
95789-30-3

>  <URL> (1,703)
https://www.selleckchem.com/products/cefotiam-hexetil-hydrochloride.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,704)
3387

>  <Formula> (1,704)
C19H18ClN9O5S2

>  <MolWeight> (1,704)
551.98652

>  <Cat> (1,704)
S5638

>  <Name> (1,704)
Cefozopran hydrochloride

>  <Target> (1,704)
Bacterial

>  <Form> (1,704)
free base

>  <CAS> (1,704)
113981-44-5

>  <URL> (1,704)
https://www.selleckchem.com/products/cefozopran-hydrochloride.html

$$$$
S5704 Myclobutanil.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,705)
3390

>  <Formula> (1,705)
C15H17ClN4

>  <MolWeight> (1,705)
288.77528

>  <Cat> (1,705)
S5704

>  <Name> (1,705)
Myclobutanil

>  <Target> (1,705)
Fungal

>  <Form> (1,705)
free base

>  <CAS> (1,705)
88671-89-0

>  <URL> (1,705)
https://www.selleckchem.com/products/myclobutanil.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/01142513072D

  7  5  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,706)
3394

>  <Formula> (1,706)
C3H9NO3

>  <MolWeight> (1,706)
107.10846

>  <Cat> (1,706)
S5625

>  <Name> (1,706)
Ammonium lactate

>  <Synonyms> (1,706)
Lac-hydrin

>  <Target> (1,706)
Bacterial

>  <Form> (1,706)
free base

>  <CAS> (1,706)
515-98-0

>  <URL> (1,706)
https://www.selleckchem.com/products/ammonium-iactate.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,707)
3396

>  <Formula> (1,707)
C44H43ClN2O8

>  <MolWeight> (1,707)
763.27382

>  <Cat> (1,707)
S5649

>  <Name> (1,707)
Hydroxyzine pamoate

>  <Target> (1,707)
Histamine Receptor

>  <Form> (1,707)
free base

>  <CAS> (1,707)
10246-75-0

>  <URL> (1,707)
https://www.selleckchem.com/products/hydroxyzine-pamoate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,708)
3397

>  <Formula> (1,708)
C13H22N4O3S

>  <MolWeight> (1,708)
314.40378

>  <Cat> (1,708)
S5662

>  <Name> (1,708)
Ranitidine

>  <Synonyms> (1,708)
AH-19065

>  <Target> (1,708)
Histamine Receptor

>  <Form> (1,708)
free base

>  <CAS> (1,708)
66357-35-5

>  <URL> (1,708)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/01142513072D

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    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
3398

>  <Formula> (1,709)
C18H24ClNO

>  <MolWeight> (1,709)
305.84226

>  <Cat> (1,709)
S5664

>  <Name> (1,709)
Orphenadrine Hydrochloride

>  <Target> (1,709)
NMDAR

>  <Form> (1,709)
free base

>  <CAS> (1,709)
341-69-5

>  <URL> (1,709)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
3399

>  <Formula> (1,710)
C13H10Cl2O2

>  <MolWeight> (1,710)
269.1233

>  <Cat> (1,710)
S5724

>  <Name> (1,710)
Dichlorophen

>  <Synonyms> (1,710)
Dichlorophene, Bis(5-chloro-2-hydroxyphenyl)methane

>  <Target> (1,710)
Fungal

>  <Form> (1,710)
free base

>  <CAS> (1,710)
97-23-4

>  <URL> (1,710)
https://www.selleckchem.com/products/dichlorophene.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/01142513072D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,711)
3402

>  <Formula> (1,711)
C18H36O2

>  <MolWeight> (1,711)
284.47724

>  <Cat> (1,711)
S5733

>  <Name> (1,711)
Stearic acid

>  <Synonyms> (1,711)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (1,711)
Others

>  <Form> (1,711)
free base

>  <CAS> (1,711)
57-11-4

>  <URL> (1,711)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,712)
3405

>  <Formula> (1,712)
C7H7O6P

>  <MolWeight> (1,712)
218.100641

>  <Cat> (1,712)
S5729

>  <Name> (1,712)
Fosfosal

>  <Synonyms> (1,712)
2-phosphonoxy benzoic acid

>  <Target> (1,712)
Immunology & Inflammation related

>  <Form> (1,712)
free base

>  <CAS> (1,712)
6064-83-1

>  <URL> (1,712)
https://www.selleckchem.com/products/fosfosal.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/01142513072D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    6.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    4.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   10.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   10.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304   11.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   12.3505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4528    8.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,713)
3407

>  <Formula> (1,713)
C19H21ClNNaO7

>  <MolWeight> (1,713)
433.81531

>  <Cat> (1,713)
S5010

>  <Name> (1,713)
Indometacin Sodium

>  <Synonyms> (1,713)
Indomethacin Sodium

>  <Target> (1,713)
COX

>  <Form> (1,713)
sodium salt trihydrate

>  <CAS> (1,713)
74252-25-8

>  <URL> (1,713)
https://www.selleckchem.com/products/indometacin-sodium.html

$$$$
S5730 Alimemazine Tartrate.cdx
csChFnd80/01142513072D

 52 55  0  0  0  0  0  0  0  0999 V2000
   13.9543   10.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7419   10.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9543   12.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738   10.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294   10.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7419    8.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7419   12.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738   12.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3864   10.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294   12.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168   10.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9543    8.0683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3864   12.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168   12.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112   10.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9543    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738    8.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112   12.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738    5.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8433   10.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   10.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   12.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   10.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   12.8975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   12.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   10.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   12.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,714)
3415

>  <Formula> (1,714)
C40H50N4O6S2

>  <MolWeight> (1,714)
746.9782

>  <Cat> (1,714)
S5730

>  <Name> (1,714)
Alimemazine Tartrate

>  <Synonyms> (1,714)
Trimeprazine Tartrate, Methylpromazine Tartrate

>  <Target> (1,714)
Others

>  <Form> (1,714)
tartrate

>  <CAS> (1,714)
4330-99-8

>  <URL> (1,714)
https://www.selleckchem.com/products/alimemazine-tartrate.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,715)
3416

>  <Formula> (1,715)
C49H55N9O7

>  <MolWeight> (1,715)
882.0171

>  <Cat> (1,715)
S5652

>  <Name> (1,715)
Elbasvir

>  <Synonyms> (1,715)
MK8742

>  <Target> (1,715)
HCV Protease

>  <Form> (1,715)
free base

>  <CAS> (1,715)
1370468-36-2

>  <URL> (1,715)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,716)
3417

>  <Formula> (1,716)
C24H28N2O3

>  <MolWeight> (1,716)
392.49072

>  <Cat> (1,716)
S5654

>  <Name> (1,716)
Indacaterol

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
Adrenergic Receptor

>  <Form> (1,716)
free base

>  <CAS> (1,716)
312753-06-3

>  <URL> (1,716)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/01142513072D

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 19  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,717)
3419

>  <Formula> (1,717)
C22H24N3NaO7S

>  <MolWeight> (1,717)
497.49663

>  <Cat> (1,717)
S5657

>  <Name> (1,717)
Ertapenem sodium

>  <Synonyms> (1,717)
MK826

>  <Target> (1,717)
Antibiotics

>  <Form> (1,717)
sodium salt

>  <CAS> (1,717)
153773-82-1

>  <URL> (1,717)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,718)
3420

>  <Formula> (1,718)
C17H26N4O

>  <MolWeight> (1,718)
302.41454

>  <Cat> (1,718)
S5659

>  <Name> (1,718)
Emedastine

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
Histamine Receptor

>  <Form> (1,718)
free base

>  <CAS> (1,718)
87233-61-2

>  <URL> (1,718)
http://selleckchem.com/products/emedastine.html

$$$$
S5661 Tiaprofenic acid.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,719)
3421

>  <Formula> (1,719)
C14H12O3S

>  <MolWeight> (1,719)
260.30828

>  <Cat> (1,719)
S5661

>  <Name> (1,719)
Tiaprofenic acid

>  <Synonyms> (1,719)
Tiaprofensaeure, Acido tiaprofenico

>  <Target> (1,719)
Immunology & Inflammation related

>  <Form> (1,719)
free base

>  <CAS> (1,719)
33005-95-7

>  <URL> (1,719)
http://selleckchem.com/products/tiaprofenic-acid.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,720)
3424

>  <Formula> (1,720)
C21H28O2

>  <MolWeight> (1,720)
312.44582

>  <Cat> (1,720)
S5709

>  <Name> (1,720)
Norgestrel

>  <Synonyms> (1,720)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (1,720)
ROS

>  <Form> (1,720)
free base

>  <CAS> (1,720)
6533-00-2

>  <URL> (1,720)
http://selleckchem.com/products/norgestrel.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,721)
3425

>  <Formula> (1,721)
C17H14F3N3O3S

>  <MolWeight> (1,721)
397.3715696

>  <Cat> (1,721)
S5711

>  <Name> (1,721)
Deracoxib

>  <Synonyms> (1,721)
SC-046

>  <Target> (1,721)
COX

>  <Form> (1,721)
free base

>  <CAS> (1,721)
169590-41-4

>  <URL> (1,721)
http://selleckchem.com/products/deracoxib.html

$$$$
Tamsulosin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,722)
3429

>  <Formula> (1,722)
C20H28N2O5S

>  <MolWeight> (1,722)
408.51172

>  <Cat> (1,722)
S1435

>  <Name> (1,722)
Tamsulosin hydrochloride

>  <Synonyms> (1,722)
Flomax hydrochloride

>  <Target> (1,722)
Adrenergic Receptor

>  <Form> (1,722)
HCl

>  <CAS> (1,722)
106463-17-6

>  <URL> (1,722)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,723)
3433

>  <Formula> (1,723)
C21H19N3O5

>  <MolWeight> (1,723)
393.39266

>  <Cat> (1,723)
S5667

>  <Name> (1,723)
Fruquintinib (HMPL-013)

>  <Target> (1,723)
VEGFR

>  <CAS> (1,723)
1194506-26-7

>  <URL> (1,723)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,724)
3435

>  <Formula> (1,724)
C21H20FN3O6S

>  <MolWeight> (1,724)
461.4634032

>  <Cat> (1,724)
S2071

>  <Name> (1,724)
Prulifloxacin (NM441)

>  <Synonyms> (1,724)
AF 3013

>  <Target> (1,724)
COVID-19

>  <Form> (1,724)
Free Base

>  <CAS> (1,724)
123447-62-1

>  <URL> (1,724)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/01142513072D

 23 22  0  0  0  0  0  0  0  0999 V2000
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A   23
0.5H2O
M  END
>  <Mol_ID> (1,725)
3436

>  <Formula> (1,725)
C16H23ClN2O3R

>  <MolWeight> (1,725)
326.81842

>  <Cat> (1,725)
S2083

>  <Name> (1,725)
Procaterol HCl

>  <Synonyms> (1,725)
OPC-2009

>  <Target> (1,725)
Adrenergic Receptor

>  <Form> (1,725)
hydrochloride

>  <CAS> (1,725)
62929-91-3

>  <URL> (1,725)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/01142513072D

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  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
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 13 20  1  0  0  0  0
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 17 23  2  0  0  0  0
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 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,726)
3438

>  <Formula> (1,726)
C20H34AuO9PS

>  <MolWeight> (1,726)
678.483871

>  <Cat> (1,726)
S4307

>  <Name> (1,726)
Auranofin

>  <Synonyms> (1,726)
Ridaura, SKF39162

>  <Target> (1,726)
Bacterial,Thioredoxin Reductase

>  <Form> (1,726)
Free Base

>  <CAS> (1,726)
34031-32-8

>  <URL> (1,726)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/01142513072D

 12  9  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
3443

>  <Formula> (1,727)
C6H17Cl2N3S

>  <MolWeight> (1,727)
234.19028

>  <Cat> (1,727)
S4320

>  <Name> (1,727)
Dimaprit 2HCl

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
Histamine Receptor

>  <Form> (1,727)
Dihydrochloride

>  <CAS> (1,727)
23256-33-9

>  <URL> (1,727)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/01142513072D

 49 52  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 26  1  0  0  0  0
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  6 28  2  0  0  0  0
 10 29  1  6  0  0  0
  5 30  1  6  0  0  0
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  8 35  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 38 43  1  0  0  0  0
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 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (1,728)
3445

>  <Formula> (1,728)
C29H27ClN2O14S

>  <MolWeight> (1,728)
695.04768

>  <Cat> (1,728)
S4331

>  <Name> (1,728)
Meclocycline Sulfosalicylate

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
Others

>  <Form> (1,728)
sulfosalicylate

>  <CAS> (1,728)
73816-42-9

>  <URL> (1,728)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,729)
3446

>  <Formula> (1,729)
C22H32O3

>  <MolWeight> (1,729)
344.48768

>  <Cat> (1,729)
S4332

>  <Name> (1,729)
Medrysone

>  <Synonyms> (1,729)
N/A

>  <Target> (1,729)
Others

>  <Form> (1,729)
Free Base

>  <CAS> (1,729)
2668-66-8

>  <URL> (1,729)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    5.7191    5.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1505    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    5.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465    5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    4.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888    6.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,730)
3451

>  <Formula> (1,730)
C24H26N2O6

>  <MolWeight> (1,730)
438.47304

>  <Cat> (1,730)
S4367

>  <Name> (1,730)
Suxibuzone

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
Others

>  <Form> (1,730)
Free Base

>  <CAS> (1,730)
27470-51-5

>  <URL> (1,730)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9642    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    8.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   10.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,731)
3453

>  <Formula> (1,731)
C23H34O5

>  <MolWeight> (1,731)
390.51306

>  <Cat> (1,731)
S4396

>  <Name> (1,731)
Digoxigenin

>  <Synonyms> (1,731)
Lanadigigenin

>  <Target> (1,731)
Others

>  <Form> (1,731)
Free Base

>  <CAS> (1,731)
1672-46-4

>  <URL> (1,731)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
3457

>  <Formula> (1,732)
C9H11NO2

>  <MolWeight> (1,732)
165.18914

>  <Cat> (1,732)
S4524

>  <Name> (1,732)
2-Ethoxybenzamide

>  <Synonyms> (1,732)
Ethenzamide

>  <Target> (1,732)
Immunology & Inflammation related

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
938-73-8

>  <URL> (1,732)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,733)
3458

>  <Formula> (1,733)
C8H15NO3

>  <MolWeight> (1,733)
173.2096

>  <Cat> (1,733)
S4534

>  <Name> (1,733)
6-Acetamidohexanoic acid

>  <Synonyms> (1,733)
6-Acetamidocaproic acid

>  <Target> (1,733)
Others

>  <Form> (1,733)
Free Base

>  <CAS> (1,733)
57-08-9

>  <URL> (1,733)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/01142513072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,734)
3459

>  <Formula> (1,734)
C9H7NO

>  <MolWeight> (1,734)
145.15798

>  <Cat> (1,734)
S4547

>  <Name> (1,734)
8-Hydroxyquinoline

>  <Synonyms> (1,734)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (1,734)
Bacterial

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
148-24-3

>  <URL> (1,734)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,735)
3460

>  <Formula> (1,735)
C11H9I3N2O4

>  <MolWeight> (1,735)
613.91357

>  <Cat> (1,735)
S4563

>  <Name> (1,735)
Diatrizoic acid

>  <Synonyms> (1,735)
Amidotrizoic acid, Diatrizoate

>  <Target> (1,735)
Others

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
117-96-4

>  <URL> (1,735)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,736)
3462

>  <Formula> (1,736)
C6H10O6

>  <MolWeight> (1,736)
178.14

>  <Cat> (1,736)
S4676

>  <Name> (1,736)
Gluconolactone

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Others

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
90-80-2

>  <URL> (1,736)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,737)
3464

>  <Formula> (1,737)
C29H37N7O5S

>  <MolWeight> (1,737)
595.71298

>  <Cat> (1,737)
S5078

>  <Name> (1,737)
Osimertinib mesylate

>  <Synonyms> (1,737)
AZD9291 mesylate

>  <Target> (1,737)
EGFR

>  <Form> (1,737)
mesylate

>  <CAS> (1,737)
1421373-66-1

>  <URL> (1,737)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,738)
3466

>  <Formula> (1,738)
C14H14O3

>  <MolWeight> (1,738)
230.25916

>  <Cat> (1,738)
S5177

>  <Name> (1,738)
Naproxen

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
COX

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
22204-53-1

>  <URL> (1,738)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/01142513072D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,739)
3468

>  <Formula> (1,739)
C18H30N2O4S

>  <MolWeight> (1,739)
370.5068

>  <Cat> (1,739)
S5179

>  <Name> (1,739)
Ropivacaine Mesilate

>  <Synonyms> (1,739)
Ropivacaine Mesylate

>  <Target> (1,739)
Others

>  <Form> (1,739)
Mesilate

>  <CAS> (1,739)
854056-07-8

>  <URL> (1,739)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/01142513072D

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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  1  0  0  0
  3 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  7 31  2  0  0  0  0
  1 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
 34 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
3471

>  <Formula> (1,740)
C40H76N2O12

>  <MolWeight> (1,740)
777.03764

>  <Cat> (1,740)
S5328

>  <Name> (1,740)
Gamithromycin

>  <Synonyms> (1,740)
ML-1709460

>  <Target> (1,740)
Antibiotics

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
145435-72-9

>  <URL> (1,740)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/01142513072D

 53 57  0  0  0  0  0  0  0  0999 V2000
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   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (1,741)
3472

>  <Formula> (1,741)
C32H38N4O12S3

>  <MolWeight> (1,741)
766.85872

>  <Cat> (1,741)
S5406

>  <Name> (1,741)
Sultamicillin Tosylate

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Bacterial

>  <Form> (1,741)
Tosylate

>  <CAS> (1,741)
83105-70-8

>  <URL> (1,741)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
3473

>  <Formula> (1,742)
C19H17N4NaO2S

>  <MolWeight> (1,742)
388.41865

>  <Cat> (1,742)
S5502

>  <Name> (1,742)
Ilaprazole sodium

>  <Synonyms> (1,742)
IY-81149 sodium

>  <Target> (1,742)
ATPase,Proton Pump

>  <Form> (1,742)
Sodium Salt

>  <CAS> (1,742)
172152-50-0

>  <URL> (1,742)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,743)
3474

>  <Formula> (1,743)
C13H12Cl2O4

>  <MolWeight> (1,743)
303.13798

>  <Cat> (1,743)
S5561

>  <Name> (1,743)
Ethacrynic Acid

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
Others

>  <Form> (1,743)
Free Base

>  <CAS> (1,743)
58-54-8

>  <URL> (1,743)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,744)
3477

>  <Formula> (1,744)
C19H24ClNO

>  <MolWeight> (1,744)
317.85296

>  <Cat> (1,744)
S5656

>  <Name> (1,744)
Diphenylpyraline hydrochloride

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
Dyes,Histamine Receptor

>  <Form> (1,744)
hydrochloride

>  <CAS> (1,744)
132-18-3

>  <URL> (1,744)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,745)
3478

>  <Formula> (1,745)
C17H18N3NaO3S

>  <MolWeight> (1,745)
367.39789

>  <Cat> (1,745)
S5658

>  <Name> (1,745)
Omeprazole Sodium

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
P450 (e.g. CYP17),Proton Pump

>  <Form> (1,745)
Sodium Salt

>  <CAS> (1,745)
95510-70-6

>  <URL> (1,745)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/01142513072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,746)
3482

>  <Formula> (1,746)
C16H21Cl2N3

>  <MolWeight> (1,746)
326.26404

>  <Cat> (1,746)
S5670

>  <Name> (1,746)
Chloropyramine hydrochloride

>  <Synonyms> (1,746)
Halopyramine hydrochloride

>  <Target> (1,746)
Histamine Receptor

>  <Form> (1,746)
hydrochloride

>  <CAS> (1,746)
6170-42-9

>  <URL> (1,746)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,747)
3487

>  <Formula> (1,747)
C15H14O3

>  <MolWeight> (1,747)
242.26986

>  <Cat> (1,747)
S5684

>  <Name> (1,747)
Lapachol

>  <Synonyms> (1,747)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (1,747)
Antiviral

>  <Form> (1,747)
Free Base

>  <CAS> (1,747)
84-79-7

>  <URL> (1,747)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    4.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3017    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4591    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695    5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (1,748)
3488

>  <Formula> (1,748)
C22H29FO4

>  <MolWeight> (1,748)
376.4616632

>  <Cat> (1,748)
S5685

>  <Name> (1,748)
Desoximetasone

>  <Synonyms> (1,748)
Desoxymethasone, Desoximetasonum

>  <Target> (1,748)
Glucocorticoid Receptor

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
382-67-2

>  <URL> (1,748)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/01142513072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,749)
3489

>  <Formula> (1,749)
C15H8N2O2

>  <MolWeight> (1,749)
248.23622

>  <Cat> (1,749)
S5686

>  <Name> (1,749)
Tryptanthrin

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
Immunology & Inflammation related

>  <Form> (1,749)
Free Base

>  <CAS> (1,749)
13220-57-0

>  <URL> (1,749)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,750)
3495

>  <Formula> (1,750)
C23H33IN2O

>  <MolWeight> (1,750)
480.42539

>  <Cat> (1,750)
S5697

>  <Name> (1,750)
Isopropamide Iodide

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
Others

>  <Form> (1,750)
Iodide

>  <CAS> (1,750)
71-81-8

>  <URL> (1,750)
http://www.selleckchem.com/products/isopropamide-Iodide.html

$$$$

csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1287    5.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    5.5408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3655    7.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569    6.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7693    5.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
3496

>  <Formula> (1,751)
C19H24N2O6

>  <MolWeight> (1,751)
376.40366

>  <Cat> (1,751)
S5698

>  <Name> (1,751)
Ketorolac tromethamine salt

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
COX

>  <Form> (1,751)
tromethamine salt

>  <CAS> (1,751)
74103-07-4

>  <URL> (1,751)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/01142513072D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,752)
3498

>  <Formula> (1,752)
C33H35FN2O5

>  <MolWeight> (1,752)
558.6398032

>  <Cat> (1,752)
S5715

>  <Name> (1,752)
Atorvastatin

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
Autophagy,HMG-CoA Reductase

>  <Form> (1,752)
Free Base

>  <CAS> (1,752)
134523-00-5

>  <URL> (1,752)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8459    5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    6.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    8.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6339    2.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
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 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,753)
3499

>  <Formula> (1,753)
C22H24N2O2

>  <MolWeight> (1,753)
348.43816

>  <Cat> (1,753)
S5718

>  <Name> (1,753)
Acrivastine

>  <Synonyms> (1,753)
BW825C

>  <Target> (1,753)
Histamine Receptor

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
87848-99-5

>  <URL> (1,753)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/01142513072D

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3500

>  <Formula> (1,754)
C13H12N5NaO5S2

>  <MolWeight> (1,754)
405.38465

>  <Cat> (1,754)
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>  <Name> (1,754)
Ceftizoxime sodium

>  <Synonyms> (1,754)
SKF-88373

>  <Target> (1,754)
Antibiotics

>  <Form> (1,754)
Sodium Salt

>  <CAS> (1,754)
68401-82-1

>  <URL> (1,754)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

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>  <Mol_ID> (1,755)
3501

>  <Formula> (1,755)
C38H46F4N6O9S

>  <MolWeight> (1,755)
838.8652528

>  <Cat> (1,755)
S5720

>  <Name> (1,755)
Glecaprevir

>  <Synonyms> (1,755)
ABT-493

>  <Target> (1,755)
HCV Protease

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
1365970-03-1

>  <URL> (1,755)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/01142513072D

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>  <Name> (1,756)
Oxantel Pamoate

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Parasite

>  <Form> (1,756)
pamoate salt

>  <CAS> (1,756)
68813-55-8

>  <URL> (1,756)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/01142513072D

 66 71  0  0  0  0  0  0  0  0999 V2000
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    9.2350   11.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8713   10.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5516   10.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   12.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6299   12.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    9.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686   11.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   13.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5296   12.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 51 55  1  0  0  0  0
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M  END
>  <Mol_ID> (1,757)
3507

>  <Formula> (1,757)
C48H56N6O8S2

>  <MolWeight> (1,757)
909.12364

>  <Cat> (1,757)
S5736

>  <Name> (1,757)
Benzathine penicilline

>  <Synonyms> (1,757)
Benzathine penicillin G

>  <Target> (1,757)
Antibiotics,Bacterial

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
1538-09-6

>  <URL> (1,757)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  4  5  2  0  0  0  0
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  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,758)
3508

>  <Formula> (1,758)
C20H24Cl2N2O3

>  <MolWeight> (1,758)
411.32216

>  <Cat> (1,758)
S5737

>  <Name> (1,758)
Diclofenac Epolamine

>  <Synonyms> (1,758)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (1,758)
Immunology & Inflammation related

>  <Form> (1,758)
Epolamine

>  <CAS> (1,758)
119623-66-4

>  <URL> (1,758)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/01142513072D

 62 65  0  0  0  0  0  0  0  0999 V2000
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 27 19  1  0  0  0  0
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 59 60  2  0  0  0  0
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  1 61  1  0  0  0  0
 34 62  1  6  0  0  0
M  END
>  <Mol_ID> (1,759)
3514

>  <Formula> (1,759)
C43H74N2O14

>  <MolWeight> (1,759)
843.05266

>  <Cat> (1,759)
S5744

>  <Name> (1,759)
Spiramycin I

>  <Synonyms> (1,759)
Foromacidin A

>  <Target> (1,759)
Antibiotics

>  <Form> (1,759)
Free Base

>  <CAS> (1,759)
24916-50-5

>  <URL> (1,759)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/01142513072D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,760)
3515

>  <Formula> (1,760)
C16H22N2O6S

>  <MolWeight> (1,760)
370.42068

>  <Cat> (1,760)
S5747

>  <Name> (1,760)
Morantel tartrate

>  <Synonyms> (1,760)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (1,760)
AChR

>  <Form> (1,760)
tartrate

>  <CAS> (1,760)
26155-31-7

>  <URL> (1,760)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/01142513072D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (1,761)
3520

>  <Formula> (1,761)
C24H19FN2O3

>  <MolWeight> (1,761)
402.4176632

>  <Cat> (1,761)
S5753

>  <Name> (1,761)
Setipiprant (ACT-129968)

>  <Synonyms> (1,761)
KYTH-105

>  <Target> (1,761)
Prostaglandin Receptor

>  <Form> (1,761)
Free Base

>  <CAS> (1,761)
866460-33-5

>  <URL> (1,761)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,762)
3524

>  <Formula> (1,762)
C10H12O2

>  <MolWeight> (1,762)
164.20108

>  <Cat> (1,762)
S5757

>  <Name> (1,762)
Isoeugenol

>  <Synonyms> (1,762)
4-Propenylguaiacol

>  <Target> (1,762)
Anti-infection

>  <Form> (1,762)
Free Base

>  <CAS> (1,762)
97-54-1

>  <URL> (1,762)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,763)
3528

>  <Formula> (1,763)
C6H8O7

>  <MolWeight> (1,763)
192.12352

>  <Cat> (1,763)
S5761

>  <Name> (1,763)
Citric acid

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Others

>  <Form> (1,763)
Free Base

>  <CAS> (1,763)
77-92-9

>  <URL> (1,763)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   13.4058    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,764)
3531

>  <Formula> (1,764)
C22H21N3O2

>  <MolWeight> (1,764)
359.42104

>  <Cat> (1,764)
S5764

>  <Name> (1,764)
YM 90709

>  <Synonyms> (1,764)
N/A

>  <Target> (1,764)
IL Receptor,Interleukins

>  <Form> (1,764)
Free Base

>  <CAS> (1,764)
163769-88-8

>  <URL> (1,764)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2134    3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8530    4.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0662    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,765)
3535

>  <Formula> (1,765)
C17H22BrNO4

>  <MolWeight> (1,765)
384.26488

>  <Cat> (1,765)
S5768

>  <Name> (1,765)
Fenoterol hydrobromide

>  <Synonyms> (1,765)
Phenoterol hydrobromide

>  <Target> (1,765)
Adrenergic Receptor

>  <Form> (1,765)
hydrobromide

>  <CAS> (1,765)
1944-12-3

>  <URL> (1,765)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
3536

>  <Formula> (1,766)
C17H21NO4

>  <MolWeight> (1,766)
303.35294

>  <Cat> (1,766)
S5769

>  <Name> (1,766)
Fenoterol

>  <Synonyms> (1,766)
Phenoterol

>  <Target> (1,766)
Adrenergic Receptor

>  <Form> (1,766)
Free Base

>  <CAS> (1,766)
13392-18-2

>  <URL> (1,766)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,767)
3537

>  <Formula> (1,767)
C6H11NOS2

>  <MolWeight> (1,767)
177.28764

>  <Cat> (1,767)
S5771

>  <Name> (1,767)
Sulforaphane

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (1,767)
Free Base

>  <CAS> (1,767)
4478-93-7

>  <URL> (1,767)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   10.7489    3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,768)
3539

>  <Formula> (1,768)
C19H12F3NO3S2

>  <MolWeight> (1,768)
423.4286896

>  <Cat> (1,768)
S5774

>  <Name> (1,768)
CY-09

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
NLRP3

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
1073612-91-5

>  <URL> (1,768)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/01142513072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,769)
3541

>  <Formula> (1,769)
C13H11N3

>  <MolWeight> (1,769)
209.24654

>  <Cat> (1,769)
S5776

>  <Name> (1,769)
Proflavine

>  <Synonyms> (1,769)
3,6-Diaminoacridine

>  <Target> (1,769)
Bacterial

>  <Form> (1,769)
Free Base

>  <CAS> (1,769)
92-62-6

>  <URL> (1,769)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.9918    6.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,770)
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>  <Formula> (1,770)
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>  <MolWeight> (1,770)
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>  <Cat> (1,770)
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>  <Name> (1,770)
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>  <Synonyms> (1,770)
MK0476

>  <Target> (1,770)
LTR

>  <Form> (1,770)
Free Base

>  <CAS> (1,770)
158966-92-8

>  <URL> (1,770)
http://www.selleckchem.com/products/montelukast.html

$$$$

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M  END
>  <Mol_ID> (1,771)
3548

>  <Formula> (1,771)
C66H75Cl2N9O24

>  <MolWeight> (1,771)
1449.2536

>  <Cat> (1,771)
S5784

>  <Name> (1,771)
Vancomycin

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (1,771)
Free Base

>  <CAS> (1,771)
1404-90-6

>  <URL> (1,771)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0310    9.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
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 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,772)
3552

>  <Formula> (1,772)
C22H23N5O

>  <MolWeight> (1,772)
373.45092

>  <Cat> (1,772)
S5793

>  <Name> (1,772)
Motesanib (AMG-706)

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
VEGFR

>  <Form> (1,772)
Free Base

>  <CAS> (1,772)
453562-69-1

>  <URL> (1,772)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,773)
3558

>  <Formula> (1,773)
C5H10N2O2S

>  <MolWeight> (1,773)
162.2101

>  <Cat> (1,773)
S5804

>  <Name> (1,773)
N-Acetylcysteine amide

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (1,773)
Free Base

>  <CAS> (1,773)
38520-57-9

>  <URL> (1,773)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/01142513072D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,774)
3565

>  <Formula> (1,774)
C22H28ClNO5

>  <MolWeight> (1,774)
421.91442

>  <Cat> (1,774)
S5812

>  <Name> (1,774)
Choline Fenofibrate

>  <Synonyms> (1,774)
ABT-335

>  <Target> (1,774)
PPAR

>  <Form> (1,774)
Free Base

>  <CAS> (1,774)
856676-23-8

>  <URL> (1,774)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
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  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,775)
3566

>  <Formula> (1,775)
C12H17N3O3S

>  <MolWeight> (1,775)
283.34668

>  <Cat> (1,775)
S5814

>  <Name> (1,775)
cariporide

>  <Synonyms> (1,775)
HOE-642

>  <Target> (1,775)
Sodium Channel

>  <Form> (1,775)
Free Base

>  <CAS> (1,775)
159138-80-4

>  <URL> (1,775)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/01142513072D

 87 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,776)
3568

>  <Formula> (1,776)
C75H70N6O6

>  <MolWeight> (1,776)
1151.3949

>  <Cat> (1,776)
S5816

>  <Name> (1,776)
Pyrvinium

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
Parasite

>  <Form> (1,776)
Free Base

>  <CAS> (1,776)
3546-41-6

>  <URL> (1,776)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,777)
3571

>  <Formula> (1,777)
C25H29N3O3

>  <MolWeight> (1,777)
419.51606

>  <Cat> (1,777)
S5819

>  <Name> (1,777)
MRE-269 (ACT-333679)

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
Prostaglandin Receptor

>  <Form> (1,777)
Free Base

>  <CAS> (1,777)
475085-57-5

>  <URL> (1,777)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,778)
3573

>  <Formula> (1,778)
C19H20O4

>  <MolWeight> (1,778)
312.3597

>  <Cat> (1,778)
S5822

>  <Name> (1,778)
Butyl benzyl phthalate

>  <Synonyms> (1,778)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (1,778)
Others

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
85-68-7

>  <URL> (1,778)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/01142513072D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,779)
3579

>  <Formula> (1,779)
C17H34O4

>  <MolWeight> (1,779)
302.44946

>  <Cat> (1,779)
S5829

>  <Name> (1,779)
Monomyristin

>  <Synonyms> (1,779)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (1,779)
Fungal

>  <Form> (1,779)
Free Base

>  <CAS> (1,779)
589-68-4

>  <URL> (1,779)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,780)
3589

>  <Formula> (1,780)
C12H20O4

>  <MolWeight> (1,780)
228.2848

>  <Cat> (1,780)
S6163

>  <Name> (1,780)
Traumatic acid

>  <Synonyms> (1,780)
Trans-2-dodecenedioic acid

>  <Target> (1,780)
Others

>  <Form> (1,780)
free base

>  <CAS> (1,780)
6402-36-4

>  <URL> (1,780)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,781)
3598

>  <Formula> (1,781)
C12H18O

>  <MolWeight> (1,781)
178.27072

>  <Cat> (1,781)
S6173

>  <Name> (1,781)
Amylmetacresol

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
Anti-infection

>  <Form> (1,781)
free base

>  <CAS> (1,781)
1300-94-3

>  <URL> (1,781)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,782)
3606

>  <Formula> (1,782)
C20H32O2

>  <MolWeight> (1,782)
304.46688

>  <Cat> (1,782)
S6185

>  <Name> (1,782)
Arachidonic acid

>  <Synonyms> (1,782)
Arachidonate

>  <Target> (1,782)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,782)
free base

>  <CAS> (1,782)
506-32-1

>  <URL> (1,782)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,783)
3631

>  <Formula> (1,783)
C7H7NO2

>  <MolWeight> (1,783)
137.13598

>  <Cat> (1,783)
S6231

>  <Name> (1,783)
Methyl nicotinate

>  <Synonyms> (1,783)
methyl pyridine-3-carboxylate

>  <Target> (1,783)
Others

>  <Form> (1,783)
free base

>  <CAS> (1,783)
93-60-7

>  <URL> (1,783)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/01142513072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8225    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7102    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0468    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6841    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8965    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3214    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4979    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,784)
3639

>  <Formula> (1,784)
C25H46ClN

>  <MolWeight> (1,784)
396.09244

>  <Cat> (1,784)
S6015

>  <Name> (1,784)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Others

>  <Form> (1,784)
hydrate

>  <CAS> (1,784)
122-18-9

>  <URL> (1,784)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/01142513072D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.9249    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249    6.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    5.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251    7.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378    7.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019    4.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    6.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380    8.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380    6.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503    8.3677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0893    5.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    4.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6557    2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2233    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0113    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6090    8.3948    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1298    0.0094    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,785)
3650

>  <Formula> (1,785)
C20H12N2Na2O7S2

>  <MolWeight> (1,785)
502.42802

>  <Cat> (1,785)
S6033

>  <Name> (1,785)
Azo Rubine

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
Others

>  <Form> (1,785)
free base

>  <CAS> (1,785)
3567-69-9

>  <URL> (1,785)
http://www.selleck.cn/products/azo-rubine.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,786)
3669

>  <Formula> (1,786)
C15H24

>  <MolWeight> (1,786)
204.35106

>  <Cat> (1,786)
S6058

>  <Name> (1,786)
¦Â-Caryophyllene

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
Immunology & Inflammation related

>  <Form> (1,786)
free base

>  <CAS> (1,786)
87-44-5

>  <URL> (1,786)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,787)
3674

>  <Formula> (1,787)
C7H6Cl2O

>  <MolWeight> (1,787)
177.02794

>  <Cat> (1,787)
S6067

>  <Name> (1,787)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
Antiviral,Bacterial

>  <Form> (1,787)
free base

>  <CAS> (1,787)
1777-82-8

>  <URL> (1,787)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,788)
3675

>  <Formula> (1,788)
C22H26N2O9

>  <MolWeight> (1,788)
462.44984

>  <Cat> (1,788)
S6068

>  <Name> (1,788)
Doxycycline monohydrate

>  <Synonyms> (1,788)
N/A

>  <Target> (1,788)
Antibiotics

>  <Form> (1,788)
monohydrate

>  <CAS> (1,788)
17086-28-1

>  <URL> (1,788)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
3679

>  <Formula> (1,789)
C14H11Cl2NO2

>  <MolWeight> (1,789)
296.14864

>  <Cat> (1,789)
S6073

>  <Name> (1,789)
Diclofenac acid

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
COX,Immunology & Inflammation related

>  <Form> (1,789)
free base

>  <CAS> (1,789)
15307-86-5

>  <URL> (1,789)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,790)
3705

>  <Formula> (1,790)
C10H18O

>  <MolWeight> (1,790)
154.24932

>  <Cat> (1,790)
S6118

>  <Name> (1,790)
Terpinen-4-ol

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
Fungal

>  <Form> (1,790)
free base

>  <CAS> (1,790)
562-74-3

>  <URL> (1,790)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,791)
3713

>  <Formula> (1,791)
C15H26O

>  <MolWeight> (1,791)
222.36634

>  <Cat> (1,791)
S6136

>  <Name> (1,791)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,791)
free base

>  <CAS> (1,791)
515-69-5

>  <URL> (1,791)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    4.1173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,792)
3731

>  <Formula> (1,792)
C8H7NaO4

>  <MolWeight> (1,792)
190.12855

>  <Cat> (1,792)
S6235

>  <Name> (1,792)
Sodium dehydroacetate

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
Bacterial

>  <Form> (1,792)
free base

>  <CAS> (1,792)
4418-26-2

>  <URL> (1,792)
http://www.selleck.cn/products/sodium-dehydroacetate.html

$$$$

csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,793)
3734

>  <Formula> (1,793)
C5H8O3

>  <MolWeight> (1,793)
116.11522

>  <Cat> (1,793)
S6243

>  <Name> (1,793)
Ethyl pyruvate

>  <Synonyms> (1,793)
CTI-01

>  <Target> (1,793)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,793)
free base

>  <CAS> (1,793)
617-35-6

>  <URL> (1,793)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,794)
3737

>  <Formula> (1,794)
C6H5NO2

>  <MolWeight> (1,794)
123.1094

>  <Cat> (1,794)
S6249

>  <Name> (1,794)
Picolinic acid (PCL 016)

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
Immunology & Inflammation related

>  <Form> (1,794)
free base

>  <CAS> (1,794)
98-98-6

>  <URL> (1,794)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,795)
3744

>  <Formula> (1,795)
C8H15NO6

>  <MolWeight> (1,795)
221.2078

>  <Cat> (1,795)
S6257

>  <Name> (1,795)
N-Acetylglucosamine

>  <Synonyms> (1,795)
GlcNAc

>  <Target> (1,795)
Others

>  <Form> (1,795)
free base

>  <CAS> (1,795)
7512-17-6

>  <URL> (1,795)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/01142513072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,796)
3759

>  <Formula> (1,796)
C10H16

>  <MolWeight> (1,796)
136.23404

>  <Cat> (1,796)
S6275

>  <Name> (1,796)
(?)-¦Â-Pinene

>  <Synonyms> (1,796)
Nopinene

>  <Target> (1,796)
Others

>  <Form> (1,796)
free base

>  <CAS> (1,796)
18172-67-3

>  <URL> (1,796)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/01142513072D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,797)
3763

>  <Formula> (1,797)
CNNaS

>  <MolWeight> (1,797)
81.07217

>  <Cat> (1,797)
S6281

>  <Name> (1,797)
Sodium Thiocyanate

>  <Synonyms> (1,797)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (1,797)
Interleukins,ROS

>  <Form> (1,797)
free base

>  <CAS> (1,797)
540-72-7

>  <URL> (1,797)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/01142513072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,798)
3766

>  <Formula> (1,798)
C8H20BrN

>  <MolWeight> (1,798)
210.1551

>  <Cat> (1,798)
S6284

>  <Name> (1,798)
Tetraethylammonium bromide

>  <Synonyms> (1,798)
TEAB, TEA bromide

>  <Target> (1,798)
Potassium Channel

>  <Form> (1,798)
bromide

>  <CAS> (1,798)
71-91-0

>  <URL> (1,798)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/01142513072D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,799)
3770

>  <Formula> (1,799)
C26H38Cl2N10O4

>  <MolWeight> (1,799)
625.55052

>  <Cat> (1,799)
S6288

>  <Name> (1,799)
Chlorhexidine diacetate

>  <Synonyms> (1,799)
Hibitane diacetate

>  <Target> (1,799)
Anti-infection

>  <Form> (1,799)
diacetate

>  <CAS> (1,799)
56-95-1

>  <URL> (1,799)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,800)
3799

>  <Formula> (1,800)
C9H10O4

>  <MolWeight> (1,800)
182.1733

>  <Cat> (1,800)
S6338

>  <Name> (1,800)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,800)
Dihydrocaffeic acid

>  <Target> (1,800)
Others

>  <Form> (1,800)
free base

>  <CAS> (1,800)
1078-61-1

>  <URL> (1,800)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,801)
3803

>  <Formula> (1,801)
C6H10O7

>  <MolWeight> (1,801)
194.1394

>  <Cat> (1,801)
S6343

>  <Name> (1,801)
D-Glucuronic acid

>  <Synonyms> (1,801)
D-Glucopyranuronic Acid

>  <Target> (1,801)
Others

>  <Form> (1,801)
free base

>  <CAS> (1,801)
6556-12-3

>  <URL> (1,801)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/01142513072D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8798    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    7.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7199    6.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,802)
3812

>  <Formula> (1,802)
C25H23FN8O2S2

>  <MolWeight> (1,802)
550.6309232

>  <Cat> (1,802)
S7564

>  <Name> (1,802)
SAR125844

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
c-Met

>  <Form> (1,802)
free base

>  <CAS> (1,802)
1116743-46-4

>  <URL> (1,802)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,803)
3813

>  <Formula> (1,803)
C21H19ClNO4+

>  <MolWeight> (1,803)
384.83286

>  <Cat> (1,803)
S1292

>  <Name> (1,803)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (1,803)
Broussonpapyrine chloride

>  <Target> (1,803)
PKC

>  <Form> (1,803)
Chloride

>  <CAS> (1,803)
3895-92-9

>  <URL> (1,803)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,804)
3814

>  <Formula> (1,804)
C16H24N2O4

>  <MolWeight> (1,804)
308.37276

>  <Cat> (1,804)
S1591

>  <Name> (1,804)
Bestatin (NK421)

>  <Synonyms> (1,804)
Ubenimex,NK421

>  <Target> (1,804)
Immunology & Inflammation related

>  <Form> (1,804)
Free Base

>  <CAS> (1,804)
58970-76-6

>  <URL> (1,804)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/01142513072D

101103  0  0  0  0  0  0  0  0999 V2000
    4.8344   13.4762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0510   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6883   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   13.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3256   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9629   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1754   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   13.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6002   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167   13.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2167   15.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0042   15.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   12.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   15.5786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9629   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   17.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0308   10.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878    9.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8169    8.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8211    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8211    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087    3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2460    4.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    4.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4584    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    7.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0999    5.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4179    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4179    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    2.2246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8169    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2469    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3628    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4849    0.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5585    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   16.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709   16.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   12.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8791   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   13.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0915   12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.1494    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  1 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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  5 39  1  1  0  0  0
  9 40  1  1  0  0  0
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 39 42  1  0  0  0  0
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 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
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 49 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
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 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
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 27 74  1  0  0  0  0
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 77 78  2  0  0  0  0
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 91 92  1  0  0  0  0
 92 88  2  0  0  0  0
 21 93  1  6  0  0  0
 93 94  1  0  0  0  0
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 95 96  1  0  0  0  0
 25 97  1  1  0  0  0
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 98100  1  0  0  0  0
M  END
>  <Mol_ID> (1,805)
3815

>  <Formula> (1,805)
C66H101N17O16SZn

>  <MolWeight> (1,805)
1486.06744

>  <Cat> (1,805)
S1791

>  <Name> (1,805)
Bacitracin Zinc

>  <Synonyms> (1,805)
Zinc Bacitracin

>  <Target> (1,805)
Antibiotics,Bacterial

>  <Form> (1,805)
Free Base

>  <CAS> (1,805)
1405-89-6

>  <URL> (1,805)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,806)
3818

>  <Formula> (1,806)
C22H26O4

>  <MolWeight> (1,806)
354.43944

>  <Cat> (1,806)
S2072

>  <Name> (1,806)
Seratrodast(AA-2414)

>  <Synonyms> (1,806)
ABT-001

>  <Target> (1,806)
Prostaglandin Receptor

>  <Form> (1,806)
Free Base

>  <CAS> (1,806)
112665-43-7

>  <URL> (1,806)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/01142513072D

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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
  1  8  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 33 34  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 29 35  1  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,807)
3819

>  <Formula> (1,807)
C26H31Cl2N7O3

>  <MolWeight> (1,807)
560.47544

>  <Cat> (1,807)
S2183

>  <Name> (1,807)
Infigratinib (BGJ398)

>  <Synonyms> (1,807)
NVP-BGJ398

>  <Target> (1,807)
FGFR

>  <Form> (1,807)
Free Base

>  <CAS> (1,807)
872511-34-7

>  <URL> (1,807)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/01142513072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,808)
3821

>  <Formula> (1,808)
C19H17N3O

>  <MolWeight> (1,808)
303.35778

>  <Cat> (1,808)
S2382

>  <Name> (1,808)
Evodiamine

>  <Synonyms> (1,808)
Isoevodiamine

>  <Target> (1,808)
NF-¦ÊB

>  <Form> (1,808)
Free Base

>  <CAS> (1,808)
518-17-2

>  <URL> (1,808)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
3822

>  <Formula> (1,809)
C15H8O6

>  <MolWeight> (1,809)
284.22042

>  <Cat> (1,809)
S2400

>  <Name> (1,809)
Rheic Acid

>  <Synonyms> (1,809)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,809)
FTO,Immunology & Inflammation related

>  <Form> (1,809)
Free Base

>  <CAS> (1,809)
478-43-3

>  <URL> (1,809)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/01142513072D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
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M  END
>  <Mol_ID> (1,810)
3823

>  <Formula> (1,810)
C38H42N2O6

>  <MolWeight> (1,810)
622.74988

>  <Cat> (1,810)
S2403

>  <Name> (1,810)
Tetrandrine (NSC-77037)

>  <Synonyms> (1,810)
Fanchinine, d-Tetrandrine

>  <Target> (1,810)
Calcium Channel

>  <Form> (1,810)
Free Base

>  <CAS> (1,810)
518-34-3

>  <URL> (1,810)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,811)
3827

>  <Formula> (1,811)
C13H8Cl2N2O4

>  <MolWeight> (1,811)
327.11962

>  <Cat> (1,811)
S3030

>  <Name> (1,811)
Niclosamide (BAY2353)

>  <Synonyms> (1,811)
Niclocide, NSC 178296

>  <Target> (1,811)
Autophagy,STAT

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
50-65-7

>  <URL> (1,811)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.3141    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    2.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    5.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    3.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4685    3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8685    3.7237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4631    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6803    6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7088    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,812)
3829

>  <Formula> (1,812)
C24H28ClN5O3

>  <MolWeight> (1,812)
469.96382

>  <Cat> (1,812)
S4672

>  <Name> (1,812)
Dimenhydrinate

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
Histamine Receptor

>  <Form> (1,812)
Free Base

>  <CAS> (1,812)
523-87-5

>  <URL> (1,812)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2656    6.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    4.7206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0688    6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    4.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0393    4.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    8.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637    7.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6380    3.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    8.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    8.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9789    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3513    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6165    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8415    4.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4221    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391    4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925    3.2958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1237    5.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    3.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 30  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
3831

>  <Formula> (1,813)
C16H17N5O7S2

>  <MolWeight> (1,813)
455.46548

>  <Cat> (1,813)
S4720

>  <Name> (1,813)
Cefotaxime

>  <Synonyms> (1,813)
HR-756

>  <Target> (1,813)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (1,813)
Free Base

>  <CAS> (1,813)
63527-52-6

>  <URL> (1,813)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/01142513072D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,814)
3834

>  <Formula> (1,814)
C28H34Cl2F2N2O

>  <MolWeight> (1,814)
523.4851664

>  <Cat> (1,814)
S5796

>  <Name> (1,814)
Vanoxerine dihydrochloride

>  <Synonyms> (1,814)
GBR-12909

>  <Target> (1,814)
Dopamine Receptor

>  <Form> (1,814)
dihydrochloride

>  <CAS> (1,814)
67469-78-7

>  <URL> (1,814)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,815)
3837

>  <Formula> (1,815)
C16H24N2

>  <MolWeight> (1,815)
244.37516

>  <Cat> (1,815)
S5854

>  <Name> (1,815)
Xylometazoline

>  <Synonyms> (1,815)
Ba-11391, Otrivine, Rhinoxilin

>  <Target> (1,815)
Others

>  <Form> (1,815)
Free Base

>  <CAS> (1,815)
526-36-3

>  <URL> (1,815)
http://www.selleck.cn/products/xylometazoline.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
3839

>  <Formula> (1,816)
C21H22N2O7

>  <MolWeight> (1,816)
414.40858

>  <Cat> (1,816)
S5859

>  <Name> (1,816)
Sancycline

>  <Synonyms> (1,816)
Bonomycin, Norcycline, GS 2147

>  <Target> (1,816)
Antibiotics

>  <Form> (1,816)
Free Base

>  <CAS> (1,816)
808-26-4

>  <URL> (1,816)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,817)
3840

>  <Formula> (1,817)
C10H20O

>  <MolWeight> (1,817)
156.2652

>  <Cat> (1,817)
S5868

>  <Name> (1,817)
DL-Menthol

>  <Synonyms> (1,817)
N/A

>  <Target> (1,817)
Others

>  <Form> (1,817)
Free Base

>  <CAS> (1,817)
89-78-1

>  <URL> (1,817)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
3841

>  <Formula> (1,818)
C18H21N3O2S

>  <MolWeight> (1,818)
343.44324

>  <Cat> (1,818)
S5885

>  <Name> (1,818)
Rabeprazole Related Compound E

>  <Synonyms> (1,818)
Rabeprazole thioether

>  <Target> (1,818)
Proton Pump

>  <Form> (1,818)
Free Base

>  <CAS> (1,818)
117977-21-6

>  <URL> (1,818)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,819)
3843

>  <Formula> (1,819)
C14H12O5

>  <MolWeight> (1,819)
260.24208

>  <Cat> (1,819)
S5887

>  <Name> (1,819)
Khellin

>  <Synonyms> (1,819)
Amicardine, Corafurone, Methafrone, Kelourin, Rykellin, Visammin, Ammispasmin, Ammivisnagen, Gynokhellan, Interkellin, Interkhellin, Amikellin, Ammipuran, Benecardin, Deltoside, Kelicorin, Khelangin, Khellamine, Khellanals, Khellinorm, Medekellin

>  <Target> (1,819)
Anti-infection

>  <Form> (1,819)
Free Base

>  <CAS> (1,819)
82-02-0

>  <URL> (1,819)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.3552    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    5.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5456    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    5.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5522    5.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728    3.6620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    6.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    4.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6836    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6178    2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    6.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,820)
3845

>  <Formula> (1,820)
C14H14N8O4S3

>  <MolWeight> (1,820)
454.50716

>  <Cat> (1,820)
S5936

>  <Name> (1,820)
Cefazolin

>  <Synonyms> (1,820)
Cephazolin

>  <Target> (1,820)
Antibiotics,Bacterial

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
25953-19-9

>  <URL> (1,820)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,821)
3848

>  <Formula> (1,821)
C21H25ClN2O3

>  <MolWeight> (1,821)
388.8878

>  <Cat> (1,821)
S5940

>  <Name> (1,821)
Bepotastine

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
COVID-19,Histamine Receptor

>  <Form> (1,821)
Free Base

>  <CAS> (1,821)
125602-71-3

>  <URL> (1,821)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
3850

>  <Formula> (1,822)
C23H27N

>  <MolWeight> (1,822)
317.46718

>  <Cat> (1,822)
S5944

>  <Name> (1,822)
Butenafine

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
Fungal

>  <Form> (1,822)
Free Base

>  <CAS> (1,822)
101828-21-1

>  <URL> (1,822)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,823)
3852

>  <Formula> (1,823)
C20H22ClN3O

>  <MolWeight> (1,823)
355.86118

>  <Cat> (1,823)
S5948

>  <Name> (1,823)
Amodiaquine

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
DNA/RNA Synthesis,Parasite

>  <Form> (1,823)
Free Base

>  <CAS> (1,823)
86-42-0

>  <URL> (1,823)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,824)
3853

>  <Formula> (1,824)
C16H17N3O7S2

>  <MolWeight> (1,824)
427.45208

>  <Cat> (1,824)
S5951

>  <Name> (1,824)
Cefoxitin

>  <Synonyms> (1,824)
N/A

>  <Target> (1,824)
Antibiotics,Bacterial

>  <Form> (1,824)
Free Base

>  <CAS> (1,824)
35607-66-0

>  <URL> (1,824)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/01142513072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,825)
3854

>  <Formula> (1,825)
C6H13NO5

>  <MolWeight> (1,825)
179.17112

>  <Cat> (1,825)
S6400

>  <Name> (1,825)
Glucosamine

>  <Synonyms> (1,825)
2-amino-2-deoxy-D-glucose

>  <Target> (1,825)
HIF

>  <Form> (1,825)
Free Base

>  <CAS> (1,825)
3416-24-8

>  <URL> (1,825)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/01142513072D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,826)
3855

>  <Formula> (1,826)
C2H7NS

>  <MolWeight> (1,826)
77.14868

>  <Cat> (1,826)
S6402

>  <Name> (1,826)
2-Aminoethanethiol

>  <Synonyms> (1,826)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (1,826)
Others

>  <Form> (1,826)
Free Base

>  <CAS> (1,826)
60-23-1

>  <URL> (1,826)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,827)
3857

>  <Formula> (1,827)
C7H7NO2

>  <MolWeight> (1,827)
137.13598

>  <Cat> (1,827)
S6404

>  <Name> (1,827)
Salicylamide

>  <Synonyms> (1,827)
o-hydroxybenzamide

>  <Target> (1,827)
Immunology & Inflammation related

>  <Form> (1,827)
Free Base

>  <CAS> (1,827)
65-45-2

>  <URL> (1,827)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/01142513072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,828)
3859

>  <Formula> (1,828)
C12H19Cl2NO

>  <MolWeight> (1,828)
264.19136

>  <Cat> (1,828)
S6407

>  <Name> (1,828)
Tulobuterol hydrochloride

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
Androgen Receptor

>  <Form> (1,828)
hydrochloride

>  <CAS> (1,828)
56776-01-3

>  <URL> (1,828)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,829)
3860

>  <Formula> (1,829)
C21H45N3

>  <MolWeight> (1,829)
339.6021

>  <Cat> (1,829)
S6408

>  <Name> (1,829)
Hexetidine

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Fungal

>  <Form> (1,829)
Free Base

>  <CAS> (1,829)
141-94-6

>  <URL> (1,829)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,830)
3861

>  <Formula> (1,830)
C18H27NO3

>  <MolWeight> (1,830)
305.41188

>  <Cat> (1,830)
S6409

>  <Name> (1,830)
Zucapsaicin

>  <Synonyms> (1,830)
N/A

>  <Target> (1,830)
TRP Channel

>  <Form> (1,830)
Free Base

>  <CAS> (1,830)
25775-90-0

>  <URL> (1,830)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,831)
3862

>  <Formula> (1,831)
C19H20ClN3

>  <MolWeight> (1,831)
325.8352

>  <Cat> (1,831)
S6410

>  <Name> (1,831)
Clemizole

>  <Synonyms> (1,831)
N/A

>  <Target> (1,831)
Dopamine Receptor,TRP Channel

>  <Form> (1,831)
Free Base

>  <CAS> (1,831)
442-52-4

>  <URL> (1,831)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
3863

>  <Formula> (1,832)
C9H14N4O3

>  <MolWeight> (1,832)
226.23246

>  <Cat> (1,832)
S6411

>  <Name> (1,832)
Nimorazole

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
Bacterial

>  <Form> (1,832)
Free Base

>  <CAS> (1,832)
6506-37-2

>  <URL> (1,832)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,833)
3865

>  <Formula> (1,833)
C23H26N6O2

>  <MolWeight> (1,833)
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>  <Cat> (1,833)
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>  <Name> (1,833)
Apilimod (STA-5326)

>  <Synonyms> (1,833)
STA-5326

>  <Target> (1,833)
Interleukins,PIKfyve

>  <Form> (1,833)
Free Base

>  <CAS> (1,833)
541550-19-0

>  <URL> (1,833)
http://www.selleck.cn/products/apilimod.html

$$$$

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>  <Formula> (1,834)
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>  <MolWeight> (1,834)
532.11602

>  <Cat> (1,834)
S6415

>  <Name> (1,834)
Azeliragon (TTP488)

>  <Synonyms> (1,834)
PF-04494700

>  <Target> (1,834)
Others

>  <Form> (1,834)
Free Base

>  <CAS> (1,834)
603148-36-3

>  <URL> (1,834)
http://www.selleck.cn/products/azeliragon.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (1,835)
3870

>  <Formula> (1,835)
C30H24N8O2

>  <MolWeight> (1,835)
528.56396

>  <Cat> (1,835)
S6419

>  <Name> (1,835)
Omilancor (BT-11)

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Others

>  <Form> (1,835)
Free Base

>  <CAS> (1,835)
1912399-75-7

>  <URL> (1,835)
http://www.selleck.cn/products/bt-11.html

$$$$

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M  END
>  <Mol_ID> (1,836)
3871

>  <Formula> (1,836)
C35H52O5S2

>  <MolWeight> (1,836)
616.91438

>  <Cat> (1,836)
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>  <Name> (1,836)
AGI 1067

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
Others

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
216167-82-7

>  <URL> (1,836)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,837)
3874

>  <Formula> (1,837)
C41H71N3O8

>  <MolWeight> (1,837)
734.01774

>  <Cat> (1,837)
S6423

>  <Name> (1,837)
Tildipirosin

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
Antibiotics

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
328898-40-4

>  <URL> (1,837)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/01142513072D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,838)
3877

>  <Formula> (1,838)
C29H36O15

>  <MolWeight> (1,838)
624.58714

>  <Cat> (1,838)
S6426

>  <Name> (1,838)
Hesperidin methylchalcone

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
Others

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
24292-52-2

>  <URL> (1,838)
https://www.selleckchem.com/products/hesperidin-methylchalcone.html

$$$$

csChFnd80/01142513072D

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  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,839)
3884

>  <Formula> (1,839)
C20H22N2S

>  <MolWeight> (1,839)
322.46708

>  <Cat> (1,839)
S6435

>  <Name> (1,839)
Mequitazine

>  <Synonyms> (1,839)
LM-209

>  <Target> (1,839)
Histamine Receptor

>  <Form> (1,839)
Free Base

>  <CAS> (1,839)
29216-28-2

>  <URL> (1,839)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8413    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,840)
3885

>  <Formula> (1,840)
C17H19N3O2S

>  <MolWeight> (1,840)
329.41666

>  <Cat> (1,840)
S6438

>  <Name> (1,840)
Ufiprazole

>  <Synonyms> (1,840)
Omeprazole sulfide

>  <Target> (1,840)
Proton Pump

>  <Form> (1,840)
Free Base

>  <CAS> (1,840)
73590-85-9

>  <URL> (1,840)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.7388    7.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    8.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8020    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    9.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   11.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0800    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0800    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2302    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2302    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,841)
3886

>  <Formula> (1,841)
C21H13F3N2O4

>  <MolWeight> (1,841)
414.3341296

>  <Cat> (1,841)
S6439

>  <Name> (1,841)
Talniflumate

>  <Synonyms> (1,841)
MSI-1995

>  <Target> (1,841)
Chloride Channel,Immunology & Inflammation related

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
66898-62-2

>  <URL> (1,841)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/01142513072D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,842)
3888

>  <Formula> (1,842)
C33H44N4O10

>  <MolWeight> (1,842)
656.72326

>  <Cat> (1,842)
S6441

>  <Name> (1,842)
Riboflavin Tetrabutyrate

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
Others

>  <Form> (1,842)
Tetrabutyrate

>  <CAS> (1,842)
752-56-7

>  <URL> (1,842)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6496    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    2.7830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.5048    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    4.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,843)
3889

>  <Formula> (1,843)
C9H11ClO3

>  <MolWeight> (1,843)
202.63484

>  <Cat> (1,843)
S6442

>  <Name> (1,843)
Chlorphenesin

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
Anti-infection

>  <Form> (1,843)
Free Base

>  <CAS> (1,843)
104-29-0

>  <URL> (1,843)
http://www.selleck.cn/products/chlorphenesin.html

$$$$

csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4201    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4876    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,844)
3891

>  <Formula> (1,844)
C13H9Cl3N2O

>  <MolWeight> (1,844)
315.58236

>  <Cat> (1,844)
S6444

>  <Name> (1,844)
Triclocarban

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
Bacterial

>  <Form> (1,844)
Free Base

>  <CAS> (1,844)
101-20-2

>  <URL> (1,844)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5 10  2  0  0  0  0
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  8 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
3893

>  <Formula> (1,845)
C19H23NO2

>  <MolWeight> (1,845)
297.39142

>  <Cat> (1,845)
S6448

>  <Name> (1,845)
Ibuprofen piconol

>  <Synonyms> (1,845)
U75630

>  <Target> (1,845)
Immunology & Inflammation related

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
64622-45-3

>  <URL> (1,845)
http://www.selleck.cn/products/ibuprofen-piconol.html

$$$$

csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
3895

>  <Formula> (1,846)
C13H9BrClNO2

>  <MolWeight> (1,846)
326.57306

>  <Cat> (1,846)
S6451

>  <Name> (1,846)
Salifungin

>  <Synonyms> (1,846)
Multifungin, Bromosalicylchloranilide

>  <Target> (1,846)
Fungal

>  <Form> (1,846)
Free Base

>  <CAS> (1,846)
3679-64-9

>  <URL> (1,846)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
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 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 28  1  0  0  0  0
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,847)
3897

>  <Formula> (1,847)
C19H18O9

>  <MolWeight> (1,847)
390.34082

>  <Cat> (1,847)
S6453

>  <Name> (1,847)
Bicyclol

>  <Synonyms> (1,847)
SY-801

>  <Target> (1,847)
HBV

>  <Form> (1,847)
Free Base

>  <CAS> (1,847)
118159-48-1

>  <URL> (1,847)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,848)
3901

>  <Formula> (1,848)
C19H19FO4

>  <MolWeight> (1,848)
330.3501632

>  <Cat> (1,848)
S6457

>  <Name> (1,848)
Flurbiprofen Axetil

>  <Synonyms> (1,848)
N/A

>  <Target> (1,848)
COX

>  <Form> (1,848)
Free Base

>  <CAS> (1,848)
91503-79-6

>  <URL> (1,848)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,849)
3902

>  <Formula> (1,849)
C10H13N3O5S

>  <MolWeight> (1,849)
287.29232

>  <Cat> (1,849)
S6459

>  <Name> (1,849)
Nifurtimox

>  <Synonyms> (1,849)
BAY-2502

>  <Target> (1,849)
Anti-infection

>  <Form> (1,849)
Free Base

>  <CAS> (1,849)
23256-30-6

>  <URL> (1,849)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6336    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0330    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,850)
3903

>  <Formula> (1,850)
C21H20Cl2O3

>  <MolWeight> (1,850)
391.2877

>  <Cat> (1,850)
S6461

>  <Name> (1,850)
Permethrin

>  <Synonyms> (1,850)
NRDC-143

>  <Target> (1,850)
Anti-infection

>  <Form> (1,850)
Free Base

>  <CAS> (1,850)
52645-53-1

>  <URL> (1,850)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
3905

>  <Formula> (1,851)
C16H15NO3

>  <MolWeight> (1,851)
269.2952

>  <Cat> (1,851)
S6464

>  <Name> (1,851)
Ftaxilide

>  <Synonyms> (1,851)
N/A

>  <Target> (1,851)
Bacterial

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
19368-18-4

>  <URL> (1,851)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7896    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    2.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    5.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    6.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    4.8425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    6.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
3907

>  <Formula> (1,852)
C13H13F2N6O4P

>  <MolWeight> (1,852)
386.2506874

>  <Cat> (1,852)
S6467

>  <Name> (1,852)
Fosfluconazole

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
Fungal

>  <Form> (1,852)
Free Base

>  <CAS> (1,852)
194798-83-9

>  <URL> (1,852)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0448    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    6.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,853)
3909

>  <Formula> (1,853)
C16H22N4O

>  <MolWeight> (1,853)
286.37208

>  <Cat> (1,853)
S6469

>  <Name> (1,853)
Thonzylamine

>  <Synonyms> (1,853)
Neohetramine

>  <Target> (1,853)
AChR,Histamine Receptor

>  <Form> (1,853)
Free Base

>  <CAS> (1,853)
91-85-0

>  <URL> (1,853)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,854)
3912

>  <Formula> (1,854)
C17H21ClN2O2S

>  <MolWeight> (1,854)
352.87884

>  <Cat> (1,854)
S6472

>  <Name> (1,854)
Tinoridine hydrochloride

>  <Synonyms> (1,854)
Y-3642 HCl

>  <Target> (1,854)
Immunology & Inflammation related

>  <Form> (1,854)
hydrochloride

>  <CAS> (1,854)
25913-34-2

>  <URL> (1,854)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,855)
3914

>  <Formula> (1,855)
C20H30O2

>  <MolWeight> (1,855)
302.451

>  <Cat> (1,855)
S6476

>  <Name> (1,855)
Eicosapentaenoic Acid

>  <Target> (1,855)
Immunology & Inflammation related

>  <Form> (1,855)
Free Base

>  <CAS> (1,855)
10417-94-4

>  <URL> (1,855)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.5947    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,856)
3920

>  <Formula> (1,856)
C18H12ClF3N4O4

>  <MolWeight> (1,856)
440.7604896

>  <Cat> (1,856)
S1553

>  <Name> (1,856)
Delafloxacin (ABT-492)

>  <Synonyms> (1,856)
RX-3341J, WQ-3034

>  <Target> (1,856)
Anti-infection

>  <Form> (1,856)
free base

>  <CAS> (1,856)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (1,856)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,857)
3921

>  <Formula> (1,857)
C14H14ClFN8

>  <MolWeight> (1,857)
348.7659632

>  <Cat> (1,857)
S2162

>  <Name> (1,857)
AZD1480

>  <Synonyms> (1,857)
N/A

>  <Target> (1,857)
JAK

>  <Form> (1,857)
free base

>  <CAS> (1,857)
935666-88-9

>  <URL> (1,857)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   20.9275    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5489    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6490    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5062    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8275    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2276    4.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3702    2.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490    5.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,858)
3927

>  <Formula> (1,858)
C26H21F3N4O4

>  <MolWeight> (1,858)
510.4645496

>  <Cat> (1,858)
S6412

>  <Name> (1,858)
Altiratinib

>  <Synonyms> (1,858)
DCC-2701

>  <Target> (1,858)
c-Met,Tie-2,Trk receptor,VEGFR

>  <Form> (1,858)
free base

>  <CAS> (1,858)
1345847-93-9

>  <URL> (1,858)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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3928

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C15H18N2O9

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370.31142

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S6484

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uridine triacetate

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Vistonuridine, PN401

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triacetate

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4105-38-8

>  <URL> (1,859)
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3929

>  <Formula> (1,860)
C27H29F3O6S

>  <MolWeight> (1,860)
538.5757696

>  <Cat> (1,860)
S6487

>  <Name> (1,860)
fluticasone furoate

>  <Synonyms> (1,860)
GW685698

>  <Target> (1,860)
Adrenergic Receptor

>  <Form> (1,860)
free base

>  <CAS> (1,860)
397864-44-7

>  <URL> (1,860)
http://www.selleck.cn/products/fluticasone-furoate.html

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3935

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C13H13NO3S

>  <MolWeight> (1,861)
263.31222

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S6497

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SMI-16a

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
Pim

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free base

>  <CAS> (1,861)
587852-28-6

>  <URL> (1,861)
http://www.selleck.cn/products/smi-16a.html

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csChFnd80/01142513072D

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3937

>  <Formula> (1,862)
C16H13ClN4

>  <MolWeight> (1,862)
296.75422

>  <Cat> (1,862)
S6499

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>  <Synonyms> (1,862)
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>  <Target> (1,862)
MAP4K

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free base

>  <CAS> (1,862)
1811510-56-1

>  <URL> (1,862)
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ALK

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free base

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1365267-27-1

>  <URL> (1,863)
http://www.selleck.cn/products/x-376.html

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>  <MolWeight> (1,864)
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S6511

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RIPA-56

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N/A

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RIP kinase

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free base

>  <CAS> (1,864)
1956370-21-0

>  <URL> (1,864)
http://www.selleck.cn/products/ripa-56.html

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csChFnd80/01142513072D

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3948

>  <Formula> (1,865)
C16H23NO4

>  <MolWeight> (1,865)
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>  <Name> (1,865)
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>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
SPHK

>  <Form> (1,865)
free base

>  <CAS> (1,865)
1104874-94-3

>  <URL> (1,865)
http://www.selleck.cn/products/defensamide.html

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csChFnd80/01142513072D

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3952

>  <Formula> (1,866)
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>  <MolWeight> (1,866)
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S6519

>  <Name> (1,866)
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>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
Syk

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free base

>  <CAS> (1,866)
575474-82-7

>  <URL> (1,866)
http://www.selleck.cn/products/r112.html

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>  <Synonyms> (1,867)
N/A

>  <Target> (1,867)
c-RET,VEGFR

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free base

>  <CAS> (1,867)
211555-08-7

>  <URL> (1,867)
http://www.selleck.cn/products/whi-p180.html

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21561-09-1

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1952236-05-3

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VEGFR

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413599-62-9

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N/A

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free base

>  <CAS> (1,875)
947914-18-3

>  <URL> (1,875)
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566203-88-1

>  <URL> (1,876)
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1532593-30-8

>  <URL> (1,877)
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865285-29-6

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N/A

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1028327-66-3

>  <URL> (1,879)
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TLR

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111797-22-9

>  <URL> (1,880)
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314054-00-7

>  <URL> (1,881)
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101155-02-6

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M  END
>  <Mol_ID> (1,883)
3986

>  <Formula> (1,883)
C16H16F3N5

>  <MolWeight> (1,883)
335.3269496

>  <Cat> (1,883)
S6578

>  <Name> (1,883)
Longdaysin

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
Casein Kinase

>  <Form> (1,883)
free base

>  <CAS> (1,883)
1353867-91-0

>  <URL> (1,883)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,884)
3988

>  <Formula> (1,884)
C26H32ClFO5

>  <MolWeight> (1,884)
478.9806832

>  <Cat> (1,884)
S6587

>  <Name> (1,884)
Clobetasone butyrate

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
Others

>  <Form> (1,884)
free base

>  <CAS> (1,884)
25122-57-0

>  <URL> (1,884)
http://www.selleck.cn/products/clobetasone-butyrate.html

$$$$

csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,885)
3989

>  <Formula> (1,885)
C26H34O8

>  <MolWeight> (1,885)
474.54336

>  <Cat> (1,885)
S6588

>  <Name> (1,885)
Methylprednisolone hemisuccinate

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
Others

>  <Form> (1,885)
free base

>  <CAS> (1,885)
2921-57-5

>  <URL> (1,885)
https://www.selleckchem.com/products/methylprednisolone-hemisuccinate-s6588.html

$$$$

csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,886)
3990

>  <Formula> (1,886)
C25H36O6

>  <MolWeight> (1,886)
432.54974

>  <Cat> (1,886)
S6590

>  <Name> (1,886)
Hydrocortisone butyrate

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
Others

>  <Form> (1,886)
free base

>  <CAS> (1,886)
13609-67-1

>  <URL> (1,886)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,887)
3991

>  <Formula> (1,887)
C15H14O3

>  <MolWeight> (1,887)
242.26986

>  <Cat> (1,887)
S6601

>  <Name> (1,887)
(¡À)-Equol

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Estrogen/progestogen Receptor

>  <Form> (1,887)
free base

>  <CAS> (1,887)
94105-90-5

>  <URL> (1,887)
https://www.selleckchem.com/products/equol-1.html

$$$$

csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4813    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    4.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    6.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9718    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5425    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5425    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9718    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    9.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3303    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 15  1  0  0  0  0
  4 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 19  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,888)
3995

>  <Formula> (1,888)
C25H35NO5S

>  <MolWeight> (1,888)
461.6141

>  <Cat> (1,888)
S6610

>  <Name> (1,888)
GSK2981278

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
ROR

>  <Form> (1,888)
free base

>  <CAS> (1,888)
1474110-21-8

>  <URL> (1,888)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/01142513072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,889)
3997

>  <Formula> (1,889)
C5H11Cl2N3

>  <MolWeight> (1,889)
184.06694

>  <Cat> (1,889)
S6612

>  <Name> (1,889)
Betazole Dihydrochloride

>  <Synonyms> (1,889)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (1,889)
Histamine Receptor

>  <Form> (1,889)
Dihydrochloride

>  <CAS> (1,889)
138-92-1

>  <URL> (1,889)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    7.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    7.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592    5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0694    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9468    6.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
3999

>  <Formula> (1,890)
C17H26N4O3S2

>  <MolWeight> (1,890)
398.54334

>  <Cat> (1,890)
S6614

>  <Name> (1,890)
Fursultiamine

>  <Synonyms> (1,890)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (1,890)
Vitamin

>  <Form> (1,890)
free base

>  <CAS> (1,890)
804-30-8

>  <URL> (1,890)
http://www.selleck.cn/products/fursultiamine.html

$$$$
P505-15.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,891)
4003

>  <Formula> (1,891)
C19H24ClN9O

>  <MolWeight> (1,891)
429.90656

>  <Cat> (1,891)
S8032

>  <Name> (1,891)
PRT062607 (P505-15) HCl

>  <Synonyms> (1,891)
BIIB057, PRT-2607

>  <Target> (1,891)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (1,891)
Hydrochloride

>  <CAS> (1,891)
1370261-97-4

>  <URL> (1,891)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (1,892)
4005

>  <Formula> (1,892)
C5H11NO2S

>  <MolWeight> (1,892)
149.21134

>  <Cat> (1,892)
S1853

>  <Name> (1,892)
Penicillamine

>  <Synonyms> (1,892)
Dimethyl Cysteine

>  <Target> (1,892)
Others

>  <Form> (1,892)
free base

>  <CAS> (1,892)
52-67-5

>  <URL> (1,892)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$

csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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4015

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C16H14N2O2

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266.29456

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S8024

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Tyrphostin AG 1296

>  <Synonyms> (1,897)
AG 1296

>  <Target> (1,897)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (1,897)
free base

>  <CAS> (1,897)
146535-11-7

>  <URL> (1,897)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,898)
4016

>  <Formula> (1,898)
C18H20N2O4S

>  <MolWeight> (1,898)
360.4274

>  <Cat> (1,898)
S8023

>  <Name> (1,898)
TCS 359

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
FLT3

>  <Form> (1,898)
free base

>  <CAS> (1,898)
301305-73-7

>  <URL> (1,898)
http://selleckchem.com/products/tcs-359.html

$$$$
Necrostatin-1.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,899)
4019

>  <Formula> (1,899)
C13H13N3OS

>  <MolWeight> (1,899)
259.32682

>  <Cat> (1,899)
S8037

>  <Name> (1,899)
Necrostatin-1

>  <Synonyms> (1,899)
Nec-1

>  <Target> (1,899)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (1,899)
free base

>  <CAS> (1,899)
4311-88-0

>  <URL> (1,899)
http://selleckchem.com/products/necrostatin-1.html

$$$$
WY 14643.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,900)
4023

>  <Formula> (1,900)
C14H14ClN3O2S

>  <MolWeight> (1,900)
323.79786

>  <Cat> (1,900)
S8029

>  <Name> (1,900)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (1,900)
NSC 310038

>  <Target> (1,900)
PPAR

>  <Form> (1,900)
free base

>  <CAS> (1,900)
50892-23-4

>  <URL> (1,900)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
GW2580.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,901)
4024

>  <Formula> (1,901)
C20H22N4O3

>  <MolWeight> (1,901)
366.41368

>  <Cat> (1,901)
S8042

>  <Name> (1,901)
GW2580

>  <Synonyms> (1,901)
SC-203877

>  <Target> (1,901)
CSF-1R

>  <Form> (1,901)
free base

>  <CAS> (1,901)
870483-87-7

>  <URL> (1,901)
http://selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/01142513072D

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   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,902)
4025

>  <Formula> (1,902)
C15H12O5

>  <MolWeight> (1,902)
272.25278

>  <Cat> (1,902)
S8036

>  <Name> (1,902)
Butein

>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
EGFR

>  <Form> (1,902)
free base

>  <CAS> (1,902)
487-52-5

>  <URL> (1,902)
http://selleckchem.com/products/butein.html

$$$$
D-glutamine.cdx
csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,903)
4032

>  <Formula> (1,903)
C5H10N2O3

>  <MolWeight> (1,903)
146.1445

>  <Cat> (1,903)
S1893

>  <Name> (1,903)
D-glutamine

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
GluR

>  <Form> (1,903)
free base

>  <CAS> (1,903)
5959-95-5

>  <URL> (1,903)
http://selleckchem.com/products/D-glutamine.html

$$$$
Mizoribine.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,904)
4038

>  <Formula> (1,904)
C9H13N3O6

>  <MolWeight> (1,904)
259.21602

>  <Cat> (1,904)
S1384

>  <Name> (1,904)
Mizoribine

>  <Synonyms> (1,904)
Bredinin, NSC 289637,HE 69

>  <Target> (1,904)
DNA/RNA Synthesis,HCV

>  <Form> (1,904)
free base

>  <CAS> (1,904)
50924-49-7

>  <URL> (1,904)
http://selleckchem.com/products/Mizoribine.html

$$$$

csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.0104    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   12.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   13.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   11.2413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   15.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    7.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   10.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   10.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   11.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   12.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   12.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   12.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   13.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   14.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   14.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205   11.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 31  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,905)
4040

>  <Formula> (1,905)
C25H33FN6O3S

>  <MolWeight> (1,905)
516.6313232

>  <Cat> (1,905)
S1494

>  <Name> (1,905)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
p38 MAPK

>  <Form> (1,905)
dimesylate

>  <CAS> (1,905)
862507-23-1

>  <URL> (1,905)
http://selleckchem.com/products/LY2228820.html

$$$$
Cidofovir .cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,906)
4042

>  <Formula> (1,906)
C8H14N3O6P

>  <MolWeight> (1,906)
279.187021

>  <Cat> (1,906)
S1516

>  <Name> (1,906)
Cidofovir

>  <Synonyms> (1,906)
HPMPC,Vistide,GS 0504

>  <Target> (1,906)
CMV,DNA/RNA Synthesis

>  <Form> (1,906)
Free Base

>  <CAS> (1,906)
113852-37-2

>  <URL> (1,906)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/01142513072D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,907)
4043

>  <Formula> (1,907)
C19H32N2O4

>  <MolWeight> (1,907)
352.46838

>  <Cat> (1,907)
S1518

>  <Name> (1,907)
Ibuprofen Lysine

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
COX

>  <Form> (1,907)
Lysine

>  <CAS> (1,907)
57469-77-9

>  <URL> (1,907)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,908)
4045

>  <Formula> (1,908)
C9H13N3O5

>  <MolWeight> (1,908)
243.21662

>  <Cat> (1,908)
S1648

>  <Name> (1,908)
Cytarabine (U-19920A)

>  <Synonyms> (1,908)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (1,908)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,908)
free base

>  <CAS> (1,908)
147-94-4

>  <URL> (1,908)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Etidronate.cdx
csChFnd80/01142513072D

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    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  3  1  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
4049

>  <Formula> (1,909)
C2H8O7P2

>  <MolWeight> (1,909)
206.028242

>  <Cat> (1,909)
S1857

>  <Name> (1,909)
Etidronate

>  <Synonyms> (1,909)
N/A

>  <Target> (1,909)
phosphatase

>  <Form> (1,909)
free base

>  <CAS> (1,909)
2809-21-4

>  <URL> (1,909)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/01142513072D

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    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 13  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1,910)
4053

>  <Formula> (1,910)
C21H25ClN2O2

>  <MolWeight> (1,910)
372.8884

>  <Cat> (1,910)
S8483

>  <Name> (1,910)
CBL0137 HCl

>  <Synonyms> (1,910)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (1,910)
NF-¦ÊB,p53

>  <Form> (1,910)
HCl

>  <CAS> (1,910)
1197397-89-9

>  <URL> (1,910)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
dynasore .cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,911)
4060

>  <Formula> (1,911)
C18H14N2O4

>  <MolWeight> (1,911)
322.31476

>  <Cat> (1,911)
S8047

>  <Name> (1,911)
Dynasore

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
Autophagy,Dynamin,HSV

>  <Form> (1,911)
free base

>  <CAS> (1,911)
304448-55-3

>  <URL> (1,911)
http://selleckchem.com/products/dynasore.html

$$$$
bms-345541.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,912)
4065

>  <Formula> (1,912)
C14H17N5

>  <MolWeight> (1,912)
255.31828

>  <Cat> (1,912)
S8044

>  <Name> (1,912)
BMS-345541

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
I¦ÊB/IKK

>  <Form> (1,912)
free base

>  <CAS> (1,912)
445430-58-0

>  <URL> (1,912)
http://selleckchem.com/products/bms-345541.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,913)
4066

>  <Formula> (1,913)
C28H32N4O3

>  <MolWeight> (1,913)
472.57868

>  <Cat> (1,913)
S8057

>  <Name> (1,913)
Pacritinib (SB1518)

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
FLT3,JAK

>  <Form> (1,913)
free base

>  <CAS> (1,913)
937272-79-2

>  <URL> (1,913)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
Biapenem.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,914)
4070

>  <Formula> (1,914)
C15H18N4O4S

>  <MolWeight> (1,914)
350.39282

>  <Cat> (1,914)
S1370

>  <Name> (1,914)
Biapenem

>  <Synonyms> (1,914)
L-627, LJC10627

>  <Target> (1,914)
Antibiotics,Bacterial

>  <Form> (1,914)
free base

>  <CAS> (1,914)
120410-24-4

>  <URL> (1,914)
http://selleckchem.com/products/Biapenem.html

$$$$
Teicoplanin.cdx
csChFnd80/01142513072D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (1,915)
4071

>  <Formula> (1,915)
C135H190Cl2N9O37R2

>  <MolWeight> (1,915)
2601.8972

>  <Cat> (1,915)
S1399

>  <Name> (1,915)
Teicoplanin

>  <Synonyms> (1,915)
Teichomycin,Targocid,MDL-507

>  <Target> (1,915)
Antibiotics,Bacterial

>  <Form> (1,915)
free base

>  <CAS> (1,915)
61036-62-2

>  <URL> (1,915)
http://selleckchem.com/products/Teicoplanin.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,916)
4076

>  <Formula> (1,916)
C21H21F3IN3O2

>  <MolWeight> (1,916)
531.3100196

>  <Cat> (1,916)
S8041

>  <Name> (1,916)
Cobimetinib (GDC-0973)

>  <Synonyms> (1,916)
RG7420,XL518

>  <Target> (1,916)
Apoptosis related,MEK

>  <Form> (1,916)
free base

>  <CAS> (1,916)
934660-93-2

>  <URL> (1,916)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/01142513072D

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 39 34  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,917)
4078

>  <Formula> (1,917)
C29H33FN2O4

>  <MolWeight> (1,917)
492.5817232

>  <Cat> (1,917)
S8067

>  <Name> (1,917)
Vorapaxar (MK-5348)

>  <Synonyms> (1,917)
SCH 530348

>  <Target> (1,917)
PAR

>  <Form> (1,917)
free base

>  <CAS> (1,917)
618385-01-6

>  <URL> (1,917)
http://selleckchem.com/products/vorapaxar.html

$$$$
BAY 41-2272.cdx
csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 26 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,918)
4080

>  <Formula> (1,918)
C20H17FN6

>  <MolWeight> (1,918)
360.3875832

>  <Cat> (1,918)
S8128

>  <Name> (1,918)
BAY 41-2272

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
Guanylate Cyclase

>  <Form> (1,918)
free base

>  <CAS> (1,918)
256376-24-6

>  <URL> (1,918)
http://selleckchem.com/products/bay-41-2272.html

$$$$
Resiquimod.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
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 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,919)
4083

>  <Formula> (1,919)
C17H22N4O2

>  <MolWeight> (1,919)
314.38218

>  <Cat> (1,919)
S8133

>  <Name> (1,919)
Resiquimod (R-848)

>  <Synonyms> (1,919)
S28463

>  <Target> (1,919)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (1,919)
free base

>  <CAS> (1,919)
144875-48-9

>  <URL> (1,919)
http://selleckchem.com/products/resiquimod.html

$$$$
Cucurbitacin B.cdx
csChFnd80/01142513072D

 43 46  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 11 35  1  6  0  0  0
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 10 37  1  1  0  0  0
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M  END
>  <Mol_ID> (1,920)
4088

>  <Formula> (1,920)
C32H46O8

>  <MolWeight> (1,920)
558.70284

>  <Cat> (1,920)
S8165

>  <Name> (1,920)
Cucurbitacin B

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
Microtubule Associated

>  <Form> (1,920)
free base

>  <CAS> (1,920)
6199-67-3

>  <URL> (1,920)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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  2 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,921)
4094

>  <Formula> (1,921)
C19H27N3O6

>  <MolWeight> (1,921)
393.43418

>  <Cat> (1,921)
S8171

>  <Name> (1,921)
Daprodustat (GSK1278863)

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
HIF

>  <Form> (1,921)
free base

>  <CAS> (1,921)
960539-70-2

>  <URL> (1,921)
http://selleckchem.com/products/daprodustat.html

$$$$
Chaetocin.cdx
csChFnd80/01142513072D

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 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 16  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,922)
4096

>  <Formula> (1,922)
C30H28N6O6S4

>  <MolWeight> (1,922)
696.83992

>  <Cat> (1,922)
S8068

>  <Name> (1,922)
Chaetocin

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (1,922)
free base

>  <CAS> (1,922)
28097-03-2

>  <URL> (1,922)
http://selleckchem.com/products/chaetocin.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,923)
4098

>  <Formula> (1,923)
C19H19ClN4O3

>  <MolWeight> (1,923)
386.83216

>  <Cat> (1,923)
S8178

>  <Name> (1,923)
Wnt agonist 1

>  <Synonyms> (1,923)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (1,923)
Wnt/beta-catenin

>  <Form> (1,923)
hydrochloride

>  <CAS> (1,923)
2095432-75-8

>  <URL> (1,923)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,924)
4103

>  <Formula> (1,924)
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S8195

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Oclacitinib?maleate

>  <Synonyms> (1,924)
PF-03394197

>  <Target> (1,924)
JAK

>  <Form> (1,924)
maleate

>  <CAS> (1,924)
1640292-55-2

>  <URL> (1,924)
http://selleckchem.com/products/oclacitinib-maleate.html

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AS1842856.cdx
csChFnd80/01142513072D

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AS1842856

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N/A

>  <Target> (1,925)
Autophagy,FOX

>  <Form> (1,925)
free base

>  <CAS> (1,925)
836620-48-5

>  <URL> (1,925)
http://selleckchem.com/products/as1842856.html

$$$$
RSL3.cdx
csChFnd80/01142513072D

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RSL3

>  <Synonyms> (1,926)
(1S,3R)-RSL3

>  <Target> (1,926)
Ferroptosis,Peroxidases

>  <Form> (1,926)
free base

>  <CAS> (1,926)
1219810-16-8

>  <URL> (1,926)
http://selleckchem.com/products/rsl3.html

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csChFnd80/01142513072D

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CID-51003603

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KLF

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free base

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1550008-55-3

>  <URL> (1,927)
http://selleckchem.com/products/ml264.html

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p38 MAPK

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623152-17-0

>  <URL> (1,928)
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883065-90-5

>  <URL> (1,933)
http://selleckchem.com/products/bi-78d3.html

$$$$
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Serine Protease

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Free Base

>  <CAS> (1,934)
127373-66-4

>  <URL> (1,934)
http://selleckchem.com/products/sivelestat-ono-5046.html

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N/A

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PDE

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free base

>  <CAS> (1,935)
1144035-53-9

>  <URL> (1,935)
http://selleckchem.com/products/pf-8380.html

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RIP kinase

>  <Form> (1,936)
free base

>  <CAS> (1,936)
1622849-58-4

>  <URL> (1,936)
http://selleckchem.com/products/gsk481.html

$$$$
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>  <URL> (1,937)
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NQDI-1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,938)
4134

>  <Formula> (1,938)
C19H13NO4

>  <MolWeight> (1,938)
319.31082

>  <Cat> (1,938)
S8289

>  <Name> (1,938)
NQDI-1

>  <Synonyms> (1,938)
N/A

>  <Target> (1,938)
ASK

>  <Form> (1,938)
free base

>  <CAS> (1,938)
175026-96-7

>  <URL> (1,938)
http://selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,939)
4135

>  <Formula> (1,939)
C11H14N4O4

>  <MolWeight> (1,939)
266.25326

>  <Cat> (1,939)
S8095

>  <Name> (1,939)
Tubercidin

>  <Synonyms> (1,939)
7-deaza-adenosine

>  <Target> (1,939)
DNA/RNA Synthesis,Fungal

>  <Form> (1,939)
free base

>  <CAS> (1,939)
69-33-0

>  <URL> (1,939)
http://selleckchem.com/products/tubercidin.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,940)
4137

>  <Formula> (1,940)
C27H34ClNO2S

>  <MolWeight> (1,940)
472.08236

>  <Cat> (1,940)
S8236

>  <Name> (1,940)
MK-886

>  <Synonyms> (1,940)
L-663,536

>  <Target> (1,940)
FLAP

>  <Form> (1,940)
free base

>  <CAS> (1,940)
118414-82-7

>  <URL> (1,940)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,941)
4138

>  <Formula> (1,941)
C26H26N6O2S

>  <MolWeight> (1,941)
486.58864

>  <Cat> (1,941)
S8294

>  <Name> (1,941)
Olmutinib (BI 1482694)

>  <Synonyms> (1,941)
HM61713

>  <Target> (1,941)
BTK,EGFR

>  <Form> (1,941)
free base

>  <CAS> (1,941)
1353550-13-6

>  <URL> (1,941)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,942)
4145

>  <Formula> (1,942)
C15H10O4

>  <MolWeight> (1,942)
254.2375

>  <Cat> (1,942)
S8319

>  <Name> (1,942)
7,8-Dihydroxyflavone

>  <Synonyms> (1,942)
7,8-DHF

>  <Target> (1,942)
Trk receptor

>  <Form> (1,942)
free base

>  <CAS> (1,942)
38183-03-8

>  <URL> (1,942)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,943)
4146

>  <Formula> (1,943)
C56H100N16O17S

>  <MolWeight> (1,943)
1301.5552

>  <Cat> (1,943)
S1395

>  <Name> (1,943)
Polymyxin B sulphate

>  <Synonyms> (1,943)
Aerosporin, PMB, Poly-RX

>  <Target> (1,943)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,943)
sulfate

>  <CAS> (1,943)
1405-20-5, 4135-11-9 (free base)

>  <URL> (1,943)
http://selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
MLR-1023.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (1,944)
4148

>  <Formula> (1,944)
C11H10N2O2

>  <MolWeight> (1,944)
202.2093

>  <Cat> (1,944)
S8321

>  <Name> (1,944)
MLR-1023

>  <Synonyms> (1,944)
Tolimidone, CP-26154

>  <Target> (1,944)
Src

>  <Form> (1,944)
free base

>  <CAS> (1,944)
41964-07-2

>  <URL> (1,944)
http://selleckchem.com/products/mlr-1023.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/01142513072D

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ASK

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free base

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1448428-04-3

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http://selleckchem.com/products/selonsertib-gs-4997.html

$$$$
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phosphatase

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56932-43-5

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1942114-09-1

>  <URL> (1,947)
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>  <Name> (1,948)
ATI-2341

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
CXCR

>  <Form> (1,948)
free base

>  <CAS> (1,948)
1337878-62-2

>  <URL> (1,948)
http://selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/01142513072D

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288.29524

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S8279

>  <Name> (1,949)
Shikonin (C.I. 75535)

>  <Synonyms> (1,949)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (1,949)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (1,949)
free base

>  <CAS> (1,949)
54952-43-1

>  <URL> (1,949)
http://selleckchem.com/products/shikonin.html

$$$$
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>  <Mol_ID> (1,950)
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>  <Formula> (1,950)
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Necrosulfonamide

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Mixed Lineage Kinase

>  <Form> (1,950)
free base

>  <CAS> (1,950)
1360614-48-7

>  <URL> (1,950)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
APS-2-79.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,951)
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>  <Formula> (1,951)
C23H22ClN3O3

>  <MolWeight> (1,951)
423.89208

>  <Cat> (1,951)
S8355

>  <Name> (1,951)
APS-2-79 HCl

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
MEK

>  <Form> (1,951)
hydrochloride

>  <CAS> (1,951)
2002381-31-7

>  <URL> (1,951)
http://selleckchem.com/products/aps-2-79.html

$$$$
NSC228155.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,952)
4170

>  <Formula> (1,952)
C11H6N4O4S

>  <MolWeight> (1,952)
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>  <Cat> (1,952)
S8312

>  <Name> (1,952)
NSC228155

>  <Synonyms> (1,952)
N/A

>  <Target> (1,952)
EGFR

>  <Form> (1,952)
free base

>  <CAS> (1,952)
113104-25-9

>  <URL> (1,952)
http://selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,953)
4172

>  <Formula> (1,953)
C21H30Cl2N2O3

>  <MolWeight> (1,953)
429.3805

>  <Cat> (1,953)
S8324

>  <Name> (1,953)
ZK756326 2HCl

>  <Synonyms> (1,953)
N/A

>  <Target> (1,953)
CCR

>  <Form> (1,953)
Dihydrochloride

>  <CAS> (1,953)
874911-96-3

>  <URL> (1,953)
http://selleckchem.com/products/zk756326.html

$$$$
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 27 22  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,954)
4174

>  <Formula> (1,954)
C22H15F3N4O2

>  <MolWeight> (1,954)
424.3753096

>  <Cat> (1,954)
S8189

>  <Name> (1,954)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
c-RET,Raf,VEGFR

>  <Form> (1,954)
free base

>  <CAS> (1,954)
861875-60-7

>  <URL> (1,954)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.4249   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8498   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   17.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0798   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   11.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   11.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   12.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   12.8429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    8.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    7.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  2  0  0  0  0
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 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,955)
4175

>  <Formula> (1,955)
C22H15NO4S2

>  <MolWeight> (1,955)
421.4888

>  <Cat> (1,955)
S8306

>  <Name> (1,955)
Leukadherin-1

>  <Synonyms> (1,955)
N/A

>  <Target> (1,955)
Complement System,Integrin

>  <Form> (1,955)
free base

>  <CAS> (1,955)
344897-95-6

>  <URL> (1,955)
http://selleckchem.com/products/leukadherin-1.html

$$$$
Pamapimod.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
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  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
4177

>  <Formula> (1,956)
C19H20F2N4O4

>  <MolWeight> (1,956)
406.3833064

>  <Cat> (1,956)
S8125

>  <Name> (1,956)
Pamapimod

>  <Synonyms> (1,956)
R-1503,Ro4402257

>  <Target> (1,956)
p38 MAPK

>  <Form> (1,956)
free base

>  <CAS> (1,956)
449811-01-2

>  <URL> (1,956)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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 10  5  1  0  0  0  0
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  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,957)
4178

>  <Formula> (1,957)
C15H20O2

>  <MolWeight> (1,957)
232.3181

>  <Cat> (1,957)
S8318

>  <Name> (1,957)
Alantolactone

>  <Synonyms> (1,957)
helenin, helenine, Eupatal

>  <Target> (1,957)
TGF-beta/Smad

>  <Form> (1,957)
free base

>  <CAS> (1,957)
546-43-0

>  <URL> (1,957)
http://selleckchem.com/products/alantolactone.html

$$$$
AS101.cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.5257    1.2853    0.0000 Te  0  5  0  0  0  0  0  0  0  0  0  0
    6.3548    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.2898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    2.6182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
4181

>  <Formula> (1,958)
C2H8Cl3NO2Te

>  <MolWeight> (1,958)
312.04942

>  <Cat> (1,958)
S8301

>  <Name> (1,958)
Ossirene

>  <Synonyms> (1,958)
AS101

>  <Target> (1,958)
Immunology & Inflammation related,Interleukins

>  <Form> (1,958)
Coordination Co

>  <CAS> (1,958)
106566-58-9

>  <URL> (1,958)
http://selleckchem.com/products/as101.html

$$$$
BFH772.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,959)
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>  <Formula> (1,959)
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223499-30-7

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937263-43-9

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Sirtuin

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free base

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1001908-89-9

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UNC0638.cdx
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Antiviral,G9a/GLP,Histone Methyltransferase

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1255580-76-7

>  <URL> (1,972)
http://selleckchem.com/products/unc0638.html

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Capsazepine

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N/A

>  <Target> (1,973)
TRP Channel

>  <Form> (1,973)
free base

>  <CAS> (1,973)
138977-28-3

>  <URL> (1,973)
http://selleckchem.com/products/capsazepine.html

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free base

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1265965-22-7

>  <URL> (1,974)
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N/A

>  <Target> (1,975)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (1,975)
free base

>  <CAS> (1,975)
1346547-00-9

>  <URL> (1,975)
http://selleckchem.com/products/gsk583.html

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C10H17Cl2N3

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S8337

>  <Name> (1,976)
1400W 2HCl

>  <Synonyms> (1,976)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,976)
NOS

>  <Form> (1,976)
dihydrochloride

>  <CAS> (1,976)
214358-33-5

>  <URL> (1,976)
http://selleckchem.com/products/1400w.html

$$$$
RRx-001.cdx
csChFnd80/01142513072D

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C5H6BrN3O5

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268.02224

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S8405

>  <Name> (1,977)
RRx-001

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Apoptosis related,Dehydrogenase

>  <Form> (1,977)
free base

>  <CAS> (1,977)
925206-65-1

>  <URL> (1,977)
http://selleckchem.com/products/rrx-001.html

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S8275-eFT-508.cdx
csChFnd80/01142513072D

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4227

>  <Formula> (1,978)
C17H20N6O2

>  <MolWeight> (1,978)
340.3797

>  <Cat> (1,978)
S8275

>  <Name> (1,978)
Tomivosertib (eFT-508)

>  <Synonyms> (1,978)
N/A

>  <Target> (1,978)
eIF,MNK,PD-1/PD-L1

>  <Form> (1,978)
free base

>  <CAS> (1,978)
1849590-01-7

>  <URL> (1,978)
http://selleckchem.com/products/eft-508.html

$$$$

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>  <Name> (1,979)
SKLB4771 (FLT3-IN-1)

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
FLT3

>  <Form> (1,979)
Free Base

>  <CAS> (1,979)
1370256-78-2

>  <URL> (1,979)
http://www.selleck.cn/products/sklb4771-flt3-in1.html

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ASP8273 (Naquotinib).cdx
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>  <Mol_ID> (1,980)
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>  <Formula> (1,980)
C30H42N8O3

>  <MolWeight> (1,980)
562.70628

>  <Cat> (1,980)
S8412

>  <Name> (1,980)
Naquotinib(ASP8273)

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
EGFR

>  <Form> (1,980)
free base

>  <CAS> (1,980)
1448232-80-1

>  <URL> (1,980)
http://selleckchem.com/products/naquotinib-asp8273.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,981)
4235

>  <Formula> (1,981)
C25H23ClN6O3

>  <MolWeight> (1,981)
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>  <Cat> (1,981)
S8166

>  <Name> (1,981)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (1,981)
GS-4059

>  <Target> (1,981)
BTK

>  <Form> (1,981)
hydrochloride

>  <CAS> (1,981)
1439901-97-9

>  <URL> (1,981)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,982)
4237

>  <Formula> (1,982)
C15H18O2

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230.30222

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S8291

>  <Name> (1,982)
Atractylenolide I

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
Immunology & Inflammation related

>  <Form> (1,982)
free base

>  <CAS> (1,982)
73069-13-3

>  <URL> (1,982)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
SUN11602.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,983)
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>  <Formula> (1,983)
C26H37N5O2

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>  <Name> (1,983)
SUN11602

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
FGFR

>  <Form> (1,983)
free base

>  <CAS> (1,983)
704869-38-5

>  <URL> (1,983)
http://selleckchem.com/products/sun11602.html

$$$$
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>  <Target> (1,984)
HIF

>  <Form> (1,984)
free base

>  <CAS> (1,984)
1187990-87-9

>  <URL> (1,984)
http://selleckchem.com/products/mk-8617.html

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JNK

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hydrochloride

>  <CAS> (1,985)
899805-25-5(freebase)

>  <URL> (1,985)
http://selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/01142513072D

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>  <Name> (1,986)
PD-166866 (PD166866)

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
FGFR

>  <Form> (1,986)
free base

>  <CAS> (1,986)
192705-79-6

>  <URL> (1,986)
http://selleckchem.com/products/pd-166866.html

$$$$
BLU-554.cdx
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>  <Formula> (1,987)
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>  <Name> (1,987)
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>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
FGFR

>  <Form> (1,987)
free base

>  <CAS> (1,987)
1707289-21-1

>  <URL> (1,987)
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$$$$
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M  END
>  <Mol_ID> (1,988)
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>  <Formula> (1,988)
C24H27NO5S

>  <MolWeight> (1,988)
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>  <Cat> (1,988)
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>  <Name> (1,988)
Troglitazone (CS-045)

>  <Synonyms> (1,988)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (1,988)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (1,988)
free base

>  <CAS> (1,988)
97322-87-7

>  <URL> (1,988)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
Cl-amidine.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,989)
4261

>  <Formula> (1,989)
C16H20ClF3N4O4

>  <MolWeight> (1,989)
424.8026096

>  <Cat> (1,989)
S8141

>  <Name> (1,989)
Cl-amidine

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (1,989)
trifluoroacetate

>  <CAS> (1,989)
1043444-18-3

>  <URL> (1,989)
http://selleckchem.com/products/cl-amidine.html

$$$$
GSK2193874.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,990)
4263

>  <Formula> (1,990)
C37H38BrF3N4O

>  <MolWeight> (1,990)
691.6230296

>  <Cat> (1,990)
S8367

>  <Name> (1,990)
GSK2193874

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
TRP Channel

>  <Form> (1,990)
free base

>  <CAS> (1,990)
1336960-13-4

>  <URL> (1,990)
http://selleckchem.com/products/gsk2193874.html

$$$$
AD80.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,991)
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>  <Formula> (1,991)
C22H19F4N7O

>  <MolWeight> (1,991)
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>  <Cat> (1,991)
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>  <Name> (1,991)
AD80

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
c-RET,S6 Kinase,Src

>  <Form> (1,991)
free base

>  <CAS> (1,991)
1384071-99-1

>  <URL> (1,991)
http://selleckchem.com/products/ad80.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/01142513072D

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N/A

>  <Target> (1,992)
Axl,c-Met,Mertk,Tyro3

>  <Form> (1,992)
free base

>  <CAS> (1,992)
1437321-24-8

>  <URL> (1,992)
http://selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
INF39.cdx
csChFnd80/01142513072D

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S8559

>  <Name> (1,993)
INF39

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
NLRP3

>  <Form> (1,993)
free base

>  <CAS> (1,993)
866028-26-4

>  <URL> (1,993)
http://selleckchem.com/products/inf39.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/01142513072D

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4280

>  <Formula> (1,994)
C33H29F2N5O4S

>  <MolWeight> (1,994)
629.6762664

>  <Cat> (1,994)
S8573

>  <Name> (1,994)
Sitravatinib (MGCD516)

>  <Synonyms> (1,994)
MG-516

>  <Target> (1,994)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (1,994)
free base

>  <CAS> (1,994)
1123837-84-2

>  <URL> (1,994)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,995)
4281

>  <Formula> (1,995)
C22H39ClN2O6S

>  <MolWeight> (1,995)
495.07286

>  <Cat> (1,995)
S8594

>  <Name> (1,995)
Tirofiban Hydrochloride

>  <Synonyms> (1,995)
MK-383 Hydrochloride

>  <Target> (1,995)
Integrin

>  <Form> (1,995)
hydrochloride hydrate

>  <CAS> (1,995)
150915-40-5

>  <URL> (1,995)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/01142513072D

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4282

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C18H17NO5

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>  <Cat> (1,996)
S8317

>  <Name> (1,996)
3BDO

>  <Synonyms> (1,996)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (1,996)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (1,996)
free base

>  <CAS> (1,996)
890405-51-3

>  <URL> (1,996)
http://selleckchem.com/products/3bdo.html

$$$$
A-317491.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,997)
4283

>  <Formula> (1,997)
C33H27NO8

>  <MolWeight> (1,997)
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>  <Cat> (1,997)
S8519

>  <Name> (1,997)
A-317491

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
P2 Receptor

>  <Form> (1,997)
free base

>  <CAS> (1,997)
475205-49-3

>  <URL> (1,997)
http://selleckchem.com/products/a-317491.html

$$$$
GSK2982772.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,998)
4285

>  <Formula> (1,998)
C20H19N5O3

>  <MolWeight> (1,998)
377.39656

>  <Cat> (1,998)
S8484

>  <Name> (1,998)
GSK2982772

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
RIP kinase,TNF-alpha

>  <Form> (1,998)
free base

>  <CAS> (1,998)
1622848-92-3

>  <URL> (1,998)
http://selleckchem.com/products/gsk2982772.html

$$$$
LM-5005.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (1,999)
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>  <Formula> (1,999)
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>  <MolWeight> (1,999)
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>  <Name> (1,999)
TRC051384

>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
HSP (HSP90)

>  <Form> (1,999)
free base

>  <CAS> (1,999)
867164-40-7

>  <URL> (1,999)
http://selleckchem.com/products/trc051384.html

$$$$
PF-06273340.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,000)
4293

>  <Formula> (2,000)
C23H22ClN7O3

>  <MolWeight> (2,000)
479.91888

>  <Cat> (2,000)
S8407

>  <Name> (2,000)
PF-06273340

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Trk receptor

>  <Form> (2,000)
free base

>  <CAS> (2,000)
1402438-74-7

>  <URL> (2,000)
http://selleckchem.com/products/pf-06273340.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,001)
4295

>  <Formula> (2,001)
C22H28O7

>  <MolWeight> (2,001)
404.45352

>  <Cat> (2,001)
S8558

>  <Name> (2,001)
Tofogliflozin(CSG 452)

>  <Synonyms> (2,001)
N/A

>  <Target> (2,001)
SGLT

>  <Form> (2,001)
hydrate

>  <CAS> (2,001)
1201913-82-7

>  <URL> (2,001)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,002)
4296

>  <Formula> (2,002)
C19H17N3O2S2

>  <MolWeight> (2,002)
383.48718

>  <Cat> (2,002)
S8465

>  <Name> (2,002)
GSK'872 (GSK2399872A)

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
RIP kinase

>  <Form> (2,002)
free base

>  <CAS> (2,002)
1346546-69-7

>  <URL> (2,002)
http://selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,003)
4299

>  <Formula> (2,003)
C2HCl2NaO2

>  <MolWeight> (2,003)
150.92391

>  <Cat> (2,003)
S8615

>  <Name> (2,003)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,003)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (2,003)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (2,003)
sodium salt

>  <CAS> (2,003)
2156-56-1

>  <URL> (2,003)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/01142513072D

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Belizatinib (TSR-011)

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N/A

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ALK,Trk receptor

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>  <CAS> (2,004)
1357920-84-3

>  <URL> (2,004)
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HJC0152.cdx
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HJC0152

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N/A

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STAT

>  <Form> (2,005)
hydrochloride

>  <CAS> (2,005)
1420290-99-8

>  <URL> (2,005)
http://selleckchem.com/products/hjc0152.html

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>  <MolWeight> (2,006)
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>  <Synonyms> (2,006)
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>  <Target> (2,006)
HIF

>  <Form> (2,006)
free base

>  <CAS> (2,006)
934593-90-5

>  <URL> (2,006)
http://selleckchem.com/products/lw-6.html

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PRN1371.cdx
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1802929-43-6

>  <URL> (2,007)
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S 38093

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>  <Target> (2,008)
Histamine Receptor

>  <Form> (2,008)
free base

>  <CAS> (2,008)
862896-30-8

>  <URL> (2,008)
http://selleckchem.com/products/S-38093.html

$$$$
LY3214996.cdx
csChFnd80/01142513072D

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Temuterkib (LY3214996)

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
ERK

>  <Form> (2,009)
free base

>  <CAS> (2,009)
1951483-29-6

>  <URL> (2,009)
http://selleckchem.com/products/ly3214996.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/01142513072D

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4319

>  <Formula> (2,010)
C20H18N4O2S2

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>  <Cat> (2,010)
S8588

>  <Name> (2,010)
ACSS2 inhibitor

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
ACSS2,RSV

>  <Form> (2,010)
free base

>  <CAS> (2,010)
508186-14-9

>  <URL> (2,010)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
CCG-203971.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,011)
4321

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C23H21ClN2O3

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>  <Name> (2,011)
CCG-203971

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N/A

>  <Target> (2,011)
Rho

>  <Form> (2,011)
free base

>  <CAS> (2,011)
1443437-74-8

>  <URL> (2,011)
http://selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/01142513072D

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>  <Cat> (2,012)
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Reparixin (Repertaxin)

>  <Synonyms> (2,012)
DF 1681Y

>  <Target> (2,012)
CXCR

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free base

>  <CAS> (2,012)
266359-83-5

>  <URL> (2,012)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/01142513072D

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>  <Formula> (2,013)
C12H8ClI

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>  <Cat> (2,013)
S8639

>  <Name> (2,013)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (2,013)
chloride

>  <CAS> (2,013)
4673-26-1

>  <URL> (2,013)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

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>  <Formula> (2,014)
C14H14N4O2

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270.28656

>  <Cat> (2,014)
S8648

>  <Name> (2,014)
ACY-738

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
HDAC

>  <Form> (2,014)
free base

>  <CAS> (2,014)
1375465-91-0

>  <URL> (2,014)
http://selleckchem.com/products/acy-738.html

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>  <Formula> (2,015)
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>  <Cat> (2,015)
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IRAK4-IN-2

>  <Synonyms> (2,015)
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>  <Target> (2,015)
IL Receptor,IRAK,TLR

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>  <CAS> (2,015)
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>  <URL> (2,015)
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IDO/TDO

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>  <CAS> (2,016)
198474-05-4

>  <URL> (2,016)
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M  END
>  <Mol_ID> (2,018)
4338

>  <Formula> (2,018)
C19H14N2O6

>  <MolWeight> (2,018)
366.32426

>  <Cat> (2,018)
S8627

>  <Name> (2,018)
OSS_128167

>  <Synonyms> (2,018)
SIRT6-IN-1

>  <Target> (2,018)
HBV,Sirtuin

>  <Form> (2,018)
free base

>  <CAS> (2,018)
887686-02-4

>  <URL> (2,018)
http://selleckchem.com/products/oss-128167.html

$$$$
H3B-6527.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,019)
4339

>  <Formula> (2,019)
C29H34Cl2N8O4

>  <MolWeight> (2,019)
629.53746

>  <Cat> (2,019)
S8675

>  <Name> (2,019)
H3B-6527

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
FGFR

>  <Form> (2,019)
free base

>  <CAS> (2,019)
1702259-66-2

>  <URL> (2,019)
http://selleckchem.com/products/h3b-6527.html

$$$$
Takinib.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,020)
4340

>  <Formula> (2,020)
C18H18N4O2

>  <MolWeight> (2,020)
322.36112

>  <Cat> (2,020)
S8663

>  <Name> (2,020)
Takinib (EDHS-206)

>  <Synonyms> (2,020)
EDHS-206

>  <Target> (2,020)
Apoptosis related,IRAK,TAK1

>  <Form> (2,020)
free base

>  <CAS> (2,020)
1111556-37-6

>  <URL> (2,020)
http://selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,021)
4341

>  <Formula> (2,021)
C23H27N3O5S2

>  <MolWeight> (2,021)
489.60758

>  <Cat> (2,021)
S8661

>  <Name> (2,021)
CA3 (CIL56)

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (2,021)
free base

>  <CAS> (2,021)
300802-28-2

>  <URL> (2,021)
http://selleckchem.com/products/ca3.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,022)
4343

>  <Formula> (2,022)
C29H35N7O

>  <MolWeight> (2,022)
497.6345

>  <Cat> (2,022)
S8557

>  <Name> (2,022)
IDO inhibitor 1

>  <Synonyms> (2,022)
N/A

>  <Target> (2,022)
IDO/TDO

>  <Form> (2,022)
free base

>  <CAS> (2,022)
1668565-74-9

>  <URL> (2,022)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
PF-06651600.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,023)
4345

>  <Formula> (2,023)
C15H19N5O

>  <MolWeight> (2,023)
285.34426

>  <Cat> (2,023)
S8538

>  <Name> (2,023)
Ritlecitinib (PF-06651600)

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
JAK

>  <Form> (2,023)
free base

>  <CAS> (2,023)
1792180-81-4

>  <URL> (2,023)
http://selleckchem.com/products/pf-06651600.html

$$$$
2-D08.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,024)
4349

>  <Formula> (2,024)
C15H10O5

>  <MolWeight> (2,024)
270.2369

>  <Cat> (2,024)
S8696

>  <Name> (2,024)
2-D08

>  <Synonyms> (2,024)
2',3',4'-trihydroxy flavone

>  <Target> (2,024)
SUMO

>  <Form> (2,024)
free base

>  <CAS> (2,024)
144707-18-6

>  <URL> (2,024)
http://selleckchem.com/products/2-d08.html

$$$$
BGB-3111.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,025)
4353

>  <Formula> (2,025)
C24H25N5O3

>  <MolWeight> (2,025)
431.487

>  <Cat> (2,025)
S8542

>  <Name> (2,025)
Btk inhibitor 2

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
BTK

>  <Form> (2,025)
free base

>  <CAS> (2,025)
1558036-85-3

>  <URL> (2,025)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/01142513072D

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1231889-53-4

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>  <Mol_ID> (2,030)
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>  <Cat> (2,030)
S8677

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Cu-CPT22

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
TLR

>  <Form> (2,030)
free base

>  <CAS> (2,030)
1416324-85-0

>  <URL> (2,030)
http://selleckchem.com/products/cu-cpt22.html

$$$$
AZD1390.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,031)
4367

>  <Formula> (2,031)
C27H32FN5O2

>  <MolWeight> (2,031)
477.5736832

>  <Cat> (2,031)
S8680

>  <Name> (2,031)
AZD1390

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
ATM/ATR

>  <Form> (2,031)
free base

>  <CAS> (2,031)
2089288-03-7

>  <URL> (2,031)
http://selleckchem.com/products/azd1390.html

$$$$
GSK'963.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,032)
4369

>  <Formula> (2,032)
C14H18N2O

>  <MolWeight> (2,032)
230.30552

>  <Cat> (2,032)
S8642

>  <Name> (2,032)
GSK'963

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
RIP kinase

>  <Form> (2,032)
free base

>  <CAS> (2,032)
2049868-46-2

>  <URL> (2,032)
http://selleckchem.com/products/gsk963.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,033)
4371

>  <Formula> (2,033)
C23H24Cl2FN3O3

>  <MolWeight> (2,033)
480.3593632

>  <Cat> (2,033)
S8726

>  <Name> (2,033)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
VEGFR

>  <Form> (2,033)
dihydrochloride

>  <CAS> (2,033)
1360460-82-7

>  <URL> (2,033)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/01142513072D

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>  <Name> (2,034)
PDGFR inhibitor 1

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <CAS> (2,034)
1225278-16-9

>  <URL> (2,034)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

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>  <Name> (2,035)
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>  <Target> (2,035)
p53

>  <Form> (2,035)
free base

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38275-34-2

>  <URL> (2,035)
https://www.selleckchem.com/products/pk11000.html

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>  <Formula> (2,036)
C30H31F3N8O3S

>  <MolWeight> (2,036)
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>  <Cat> (2,036)
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>  <Name> (2,036)
UM-164

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
p38 MAPK,Src

>  <Form> (2,036)
free base

>  <CAS> (2,036)
903564-48-7

>  <URL> (2,036)
http://selleckchem.com/products/um-164.html

$$$$
ARQ 531.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,037)
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>  <Formula> (2,037)
C25H23ClN4O4

>  <MolWeight> (2,037)
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>  <Cat> (2,037)
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>  <Name> (2,037)
Nemtabrutinib (ARQ 531)

>  <Synonyms> (2,037)
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>  <Target> (2,037)
BTK

>  <Form> (2,037)
free base

>  <CAS> (2,037)
2095393-15-8

>  <URL> (2,037)
https://www.selleckchem.com/products/arq531.html

$$$$
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M  END
>  <Mol_ID> (2,038)
4376

>  <Formula> (2,038)
C24H24ClFN2O

>  <MolWeight> (2,038)
410.9115632

>  <Cat> (2,038)
S8629

>  <Name> (2,038)
Linrodostat (BMS-986205)

>  <Synonyms> (2,038)
ONO-7701

>  <Target> (2,038)
IDO/TDO

>  <Form> (2,038)
free base

>  <CAS> (2,038)
1923833-60-6

>  <URL> (2,038)
https://www.selleckchem.com/products/bms-986205.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,039)
4377

>  <Formula> (2,039)
C25H19N3O4

>  <MolWeight> (2,039)
425.43606

>  <Cat> (2,039)
S8694

>  <Name> (2,039)
CID16020046

>  <Synonyms> (2,039)
C390-0219

>  <Target> (2,039)
Cannabinoid Receptor

>  <Form> (2,039)
free base

>  <CAS> (2,039)
834903-43-4

>  <URL> (2,039)
https://www.selleckchem.com/products/cid16020046.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,040)
4379

>  <Formula> (2,040)
C22H24N2O7S

>  <MolWeight> (2,040)
460.50016

>  <Cat> (2,040)
S8034

>  <Name> (2,040)
Apremilast (CC-10004)

>  <Synonyms> (2,040)
CC-10004

>  <Target> (2,040)
PDE,TNF-alpha

>  <Form> (2,040)
free base

>  <CAS> (2,040)
608141-41-9

>  <URL> (2,040)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,041)
4388

>  <Formula> (2,041)
C12H14O3

>  <MolWeight> (2,041)
206.23776

>  <Cat> (2,041)
S9350

>  <Name> (2,041)
Ethyl 4-Methoxycinnamate

>  <Synonyms> (2,041)
Ethyl p-methoxycinnamate, 4-Methoxycinnamic Acid Ethyl Ester, Ethyl methoxycinnamate, Ethyl para-methoxycinnamate

>  <Target> (2,041)
Fungal

>  <Form> (2,041)
free base

>  <CAS> (2,041)
24393-56-4

>  <URL> (2,041)
https://www.selleckchem.com/products/ethyl-4-methoxycinnamate.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/01142513072D

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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,042)
4390

>  <Formula> (2,042)
C8H6N2O

>  <MolWeight> (2,042)
146.14604

>  <Cat> (2,042)
S9360

>  <Name> (2,042)
4-Hydroxyquinazoline

>  <Synonyms> (2,042)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (2,042)
PARP

>  <Form> (2,042)
free base

>  <CAS> (2,042)
491-36-1

>  <URL> (2,042)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/01142513072D

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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,043)
4393

>  <Formula> (2,043)
C9H6O3

>  <MolWeight> (2,043)
162.14214

>  <Cat> (2,043)
S9364

>  <Name> (2,043)
6-Hydroxycoumarin

>  <Target> (2,043)
Others

>  <Form> (2,043)
free base

>  <CAS> (2,043)
6093-68-1

>  <URL> (2,043)
https://www.selleckchem.com/products/6-hydroxycoumarin.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,044)
4394

>  <Formula> (2,044)
C10H14N5O7P

>  <MolWeight> (2,044)
347.221221

>  <Cat> (2,044)
S9366

>  <Name> (2,044)
5'-Adenylic acid

>  <Synonyms> (2,044)
AMP, Adenosine monophosphate

>  <Target> (2,044)
Others

>  <Form> (2,044)
free base

>  <CAS> (2,044)
61-19-8

>  <URL> (2,044)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
4397

>  <Formula> (2,045)
C8H8O3

>  <MolWeight> (2,045)
152.14732

>  <Cat> (2,045)
S9374

>  <Name> (2,045)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (2,045)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (2,045)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (2,045)
490-78-8

>  <URL> (2,045)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
4398

>  <Formula> (2,046)
C15H10O4

>  <MolWeight> (2,046)
254.2375

>  <Cat> (2,046)
S9378

>  <Name> (2,046)
4',5-Dihydroxyflavone

>  <Target> (2,046)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (2,046)
free base

>  <CAS> (2,046)
6665-67-4

>  <URL> (2,046)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,047)
4399

>  <Formula> (2,047)
C15H24N2O2

>  <MolWeight> (2,047)
264.36326

>  <Cat> (2,047)
S9384

>  <Name> (2,047)
Sophocarpine Monohydrate

>  <Target> (2,047)
Immunology & Inflammation related

>  <Form> (2,047)
free base

>  <CAS> (2,047)
145572-44-7

>  <URL> (2,047)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9387 Maackiain.cdx
csChFnd80/01142513072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
4400

>  <Formula> (2,048)
C16H12O5

>  <MolWeight> (2,048)
284.26348

>  <Cat> (2,048)
S9387

>  <Name> (2,048)
Maackiain

>  <Synonyms> (2,048)
Demethylpterocarpin

>  <Target> (2,048)
Anti-infection

>  <CAS> (2,048)
19908-48-6

>  <URL> (2,048)
https://www.selleckchem.com/products/maackiain.html

$$$$
S9397 Alliin.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,049)
4404

>  <Formula> (2,049)
C6H11NO3S

>  <MolWeight> (2,049)
177.22144

>  <Cat> (2,049)
S9397

>  <Name> (2,049)
Alliin

>  <Synonyms> (2,049)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (2,049)
Others

>  <CAS> (2,049)
556-27-4

>  <URL> (2,049)
https://www.selleckchem.com/products/alliin.html

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/01142513072D

 67 72  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,050)
4406

>  <Formula> (2,050)
C41H32O26

>  <MolWeight> (2,050)
940.67718

>  <Cat> (2,050)
S9399

>  <Name> (2,050)
1,2,3,4,6-O-Pentagalloylglucose

>  <Target> (2,050)
Others

>  <Form> (2,050)
free base

>  <CAS> (2,050)
14937-32-7

>  <URL> (2,050)
https://www.selleckchem.com/products/o-pentagalloylglucose.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,051)
4407

>  <Formula> (2,051)
C22H28N2O4

>  <MolWeight> (2,051)
384.46872

>  <Cat> (2,051)
S9400

>  <Name> (2,051)
Rhynchophylline

>  <Synonyms> (2,051)
Mitrinermine

>  <Target> (2,051)
Calcium Channel

>  <Form> (2,051)
free base

>  <CAS> (2,051)
76-66-4

>  <URL> (2,051)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,052)
4410

>  <Formula> (2,052)
C36H58O9

>  <MolWeight> (2,052)
634.84032

>  <Cat> (2,052)
S9403

>  <Name> (2,052)
Ecliptasaponin A

>  <Target> (2,052)
Others

>  <Form> (2,052)
free base

>  <CAS> (2,052)
78285-90-2

>  <URL> (2,052)
https://www.selleckchem.com/products/ecliptasaponin-a.html

$$$$
S9405 Sesamoside.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,053)
4412

>  <Formula> (2,053)
C17H24O12

>  <MolWeight> (2,053)
420.36526

>  <Cat> (2,053)
S9405

>  <Name> (2,053)
Sesamoside

>  <Target> (2,053)
Immunology & Inflammation related

>  <Form> (2,053)
free base

>  <CAS> (2,053)
117479-87-5

>  <URL> (2,053)
https://www.selleckchem.com/products/sesamoside.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/01142513072D

 29 34  0  0  0  0  0  0  0  0999 V2000
    8.3135    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,054)
4413

>  <Formula> (2,054)
C20H20O6

>  <MolWeight> (2,054)
356.3692

>  <Cat> (2,054)
S9406

>  <Name> (2,054)
Sauchinone

>  <Target> (2,054)
Immunology & Inflammation related

>  <CAS> (2,054)
177931-17-8

>  <URL> (2,054)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9407 Angoroside C.cdx
csChFnd80/01142513072D

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,055)
4414

>  <Formula> (2,055)
C36H48O19

>  <MolWeight> (2,055)
784.75492

>  <Cat> (2,055)
S9407

>  <Name> (2,055)
Angoroside C

>  <Target> (2,055)
Immunology & Inflammation related

>  <Form> (2,055)
free base

>  <CAS> (2,055)
115909-22-3

>  <URL> (2,055)
https://www.selleckchem.com/products/angoroside-c.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,056)
4415

>  <Formula> (2,056)
C30H46O3

>  <MolWeight> (2,056)
454.68444

>  <Cat> (2,056)
S9408

>  <Name> (2,056)
Beta-Elemonic acid

>  <Synonyms> (2,056)
3-Oxotirucallenoic Acid

>  <Target> (2,056)
Immunology & Inflammation related

>  <Form> (2,056)
free base

>  <CAS> (2,056)
28282-25-9

>  <URL> (2,056)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9411 Liensinine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,057)
4418

>  <Formula> (2,057)
C37H42N2O6

>  <MolWeight> (2,057)
610.73918

>  <Cat> (2,057)
S9411

>  <Name> (2,057)
Liensinine

>  <Target> (2,057)
Immunology & Inflammation related

>  <Form> (2,057)
free base

>  <CAS> (2,057)
2586-96-1

>  <URL> (2,057)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9413 Yangonin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,058)
4420

>  <Formula> (2,058)
C15H14O4

>  <MolWeight> (2,058)
258.26926

>  <Cat> (2,058)
S9413

>  <Name> (2,058)
Yangonin

>  <Synonyms> (2,058)
Y100550

>  <Target> (2,058)
Cannabinoid Receptor,Fungal

>  <Form> (2,058)
free base

>  <CAS> (2,058)
500-62-9

>  <URL> (2,058)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9414 Cyasterone.cdx
csChFnd80/01142513072D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.3112    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 10  1  1  0  0  0
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  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
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 12 18  1  1  0  0  0
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 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  6  0  0  0
 15 22  1  1  0  0  0
 16 23  1  0  0  0  0
 16 38  1  1  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 24 26  1  0  0  0  0
 28 25  1  6  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  2  0  0  0  0
 32 34  1  0  0  0  0
  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,059)
4421

>  <Formula> (2,059)
C29H44O8

>  <MolWeight> (2,059)
520.65486

>  <Cat> (2,059)
S9414

>  <Name> (2,059)
Cyasterone

>  <Target> (2,059)
EGFR

>  <Form> (2,059)
free base

>  <CAS> (2,059)
17086-76-9

>  <URL> (2,059)
https://www.selleckchem.com/products/cyasterone.html

$$$$
S9416 Triptonide.cdx
csChFnd80/01142513072D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9057    1.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,060)
4422

>  <Formula> (2,060)
C20H22O6

>  <MolWeight> (2,060)
358.38508

>  <Cat> (2,060)
S9416

>  <Name> (2,060)
Triptonide

>  <Target> (2,060)
Wnt/beta-catenin

>  <Form> (2,060)
free base

>  <CAS> (2,060)
38647-11-9

>  <URL> (2,060)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  1 14  1  0  0  0  0
 10 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 22  1  1  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
4423

>  <Formula> (2,061)
C22H22O11

>  <MolWeight> (2,061)
462.40348

>  <Cat> (2,061)
S9417

>  <Name> (2,061)
Homoplantaginin

>  <Synonyms> (2,061)
Hispidulin-7-glucoside

>  <Target> (2,061)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (2,061)
free base

>  <CAS> (2,061)
17680-84-1

>  <URL> (2,061)
https://www.selleckchem.com/products/homoplantaginin.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
4426

>  <Formula> (2,062)
C20H20O8

>  <MolWeight> (2,062)
388.368

>  <Cat> (2,062)
S9421

>  <Name> (2,062)
Demethylnobiletin

>  <Synonyms> (2,062)
5-Demethylnobiletin

>  <Target> (2,062)
Leukotriene,Lipoxygenase

>  <Form> (2,062)
free base

>  <CAS> (2,062)
2174-59-6

>  <URL> (2,062)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/01142513072D

 34 39  0  0  0  0  0  0  0  0999 V2000
   11.0050    3.5880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2629    4.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8914    4.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2731    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0874    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    6.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8748    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9095    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1431    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    5.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011    6.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    4.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6601    5.7533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700    3.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3445    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    4.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3611    6.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    3.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951    2.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,063)
4430

>  <Formula> (2,063)
C22H22O10

>  <MolWeight> (2,063)
446.40408

>  <Cat> (2,063)
S9425

>  <Name> (2,063)
Trifolirhizin

>  <Target> (2,063)
Immunology & Inflammation related

>  <Form> (2,063)
free base

>  <CAS> (2,063)
6807-83-6

>  <URL> (2,063)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9427 Tabersonine.cdx
csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,064)
4431

>  <Formula> (2,064)
C21H24N2O2

>  <MolWeight> (2,064)
336.42746

>  <Cat> (2,064)
S9427

>  <Name> (2,064)
Tabersonine

>  <Target> (2,064)
Immunology & Inflammation related

>  <Form> (2,064)
free base

>  <CAS> (2,064)
4429-63-4

>  <URL> (2,064)
https://www.selleckchem.com/products/tabersonine.html

$$$$
S9428 Brazilin.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9739    2.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,065)
4432

>  <Formula> (2,065)
C16H14O5

>  <MolWeight> (2,065)
286.27936

>  <Cat> (2,065)
S9428

>  <Name> (2,065)
Brazilin

>  <Synonyms> (2,065)
Natural Red 24

>  <Target> (2,065)
Beta Amyloid

>  <Form> (2,065)
free base

>  <CAS> (2,065)
474-07-7

>  <URL> (2,065)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,066)
4434

>  <Formula> (2,066)
C22H24NO4+

>  <MolWeight> (2,066)
366.43026

>  <Cat> (2,066)
S9431

>  <Name> (2,066)
Dehydrocorydalin

>  <Target> (2,066)
Immunology & Inflammation related

>  <Form> (2,066)
free base

>  <CAS> (2,066)
30045-16-0

>  <URL> (2,066)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,067)
4436

>  <Formula> (2,067)
C19H30O4

>  <MolWeight> (2,067)
322.4391

>  <Cat> (2,067)
S9434

>  <Name> (2,067)
8-Gingerol

>  <Target> (2,067)
Others

>  <Form> (2,067)
free base

>  <CAS> (2,067)
23513-08-8

>  <URL> (2,067)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9437 Echinatin.cdx
csChFnd80/01142513072D

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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
4439

>  <Formula> (2,068)
C16H14O4

>  <MolWeight> (2,068)
270.27996

>  <Cat> (2,068)
S9437

>  <Name> (2,068)
Echinatin

>  <Target> (2,068)
Immunology & Inflammation related

>  <Form> (2,068)
free base

>  <CAS> (2,068)
34221-41-5

>  <URL> (2,068)
https://www.selleckchem.com/products/echinatin.html

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,069)
4441

>  <Formula> (2,069)
C20H30O2

>  <MolWeight> (2,069)
302.451

>  <Cat> (2,069)
S9439

>  <Name> (2,069)
Kaurenoic acid

>  <Synonyms> (2,069)
kaurenoate, kaur-16-en-18-oic acid

>  <Target> (2,069)
Immunology & Inflammation related

>  <CAS> (2,069)
6730-83-2

>  <URL> (2,069)
https://www.selleckchem.com/products/kaurenoic-acid.html

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,070)
4442

>  <Formula> (2,070)
C15H12O5

>  <MolWeight> (2,070)
272.25278

>  <Cat> (2,070)
S9440

>  <Name> (2,070)
Naringenin chalcone

>  <Synonyms> (2,070)
Chalconaringenin, Isosalipurpol, trans-2'4'6'4-tetrahydroxychalcone

>  <Target> (2,070)
Immunology & Inflammation related

>  <Form> (2,070)
free base

>  <CAS> (2,070)
73692-50-9

>  <URL> (2,070)
https://www.selleckchem.com/products/naringenin-chalcone.html

$$$$
S9443 Schisantherin B.cdx
csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    7.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    5.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    5.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    7.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    7.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    8.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    8.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9361    7.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9274    5.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5565    4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    4.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304    3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791    1.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    3.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6341    8.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423    5.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    3.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    4.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6238    5.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  2  5  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  1  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  1  0  0  0  0
 18 22  1  0  0  0  0
  3  1  1  0  0  0  0
 22 23  1  0  0  0  0
  8 14  1  0  0  0  0
 19 24  1  0  0  0  0
  8  9  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 24 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  1  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 15  1  0  0  0  0
 11 30  1  6  0  0  0
 13 31  1  1  0  0  0
  4  7  2  0  0  0  0
 31 32  1  0  0  0  0
  5  6  2  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
 32 34  1  0  0  0  0
  6  9  1  0  0  0  0
 34 35  2  0  0  0  0
 15 16  2  0  0  0  0
 34 36  1  0  0  0  0
  8  7  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,071)
4445

>  <Formula> (2,071)
C28H34O9

>  <MolWeight> (2,071)
514.56416

>  <Cat> (2,071)
S9443

>  <Name> (2,071)
Schisantherin B

>  <Synonyms> (2,071)
Gomisin-B, Wuweizi ester-B

>  <Target> (2,071)
Others

>  <Form> (2,071)
free base

>  <CAS> (2,071)
58546-55-7

>  <URL> (2,071)
https://www.selleckchem.com/products/schisantherin-b.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,072)
4452

>  <Formula> (2,072)
C17H13ClNO5P

>  <MolWeight> (2,072)
377.715581

>  <Cat> (2,072)
S8409

>  <Name> (2,072)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (2,072)
N/A

>  <Target> (2,072)
Epigenetic Reader Domain

>  <Form> (2,072)
Free Base

>  <CAS> (2,072)
18228-17-6

>  <URL> (2,072)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
4455

>  <Formula> (2,073)
C23H14ClF3N6O

>  <MolWeight> (2,073)
482.8450696

>  <Cat> (2,073)
S8560

>  <Name> (2,073)
Seletalisib (UCB-5857)

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
PI3K

>  <Form> (2,073)
Free Base

>  <CAS> (2,073)
1362850-20-1

>  <URL> (2,073)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
4457

>  <Formula> (2,074)
C29H29FN4O

>  <MolWeight> (2,074)
468.5651632

>  <Cat> (2,074)
S8609

>  <Name> (2,074)
Derazantinib(ARQ-087)

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
FGFR

>  <Form> (2,074)
Free Base

>  <CAS> (2,074)
1234356-69-4

>  <URL> (2,074)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.5552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5988    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    6.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    8.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
4458

>  <Formula> (2,075)
C13H12ClN3O2

>  <MolWeight> (2,075)
277.70628

>  <Cat> (2,075)
S8641

>  <Name> (2,075)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (2,075)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (2,075)
RIP kinase

>  <Form> (2,075)
racemate

>  <CAS> (2,075)
852391-15-2

>  <URL> (2,075)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/01142513072D

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0751   10.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654   10.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  6  0  0  0
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 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
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 18 24  2  0  0  0  0
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 28 18  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 23  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
4461

>  <Formula> (2,076)
C34H34Cl2F3NO3

>  <MolWeight> (2,076)
632.5398696

>  <Cat> (2,076)
S8689

>  <Name> (2,076)
Abequolixron (RGX-104)

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Liver X Receptor

>  <Form> (2,076)
Free Base

>  <CAS> (2,076)
610318-03-1

>  <URL> (2,076)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 23  8  2  0  0  0  0
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 26 20  1  0  0  0  0
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 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
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 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
4464

>  <Formula> (2,077)
C28H30FN3O4

>  <MolWeight> (2,077)
491.5539032

>  <Cat> (2,077)
S8723

>  <Name> (2,077)
ABBV-744

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
Epigenetic Reader Domain

>  <Form> (2,077)
Free Base

>  <CAS> (2,077)
2138861-99-9

>  <URL> (2,077)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,078)
4469

>  <Formula> (2,078)
C26H26FN7O2

>  <MolWeight> (2,078)
487.5287432

>  <Cat> (2,078)
S8741

>  <Name> (2,078)
Avitinib (AC0010)

>  <Synonyms> (2,078)
Abivertinib

>  <Target> (2,078)
BTK,EGFR

>  <Form> (2,078)
Free Base

>  <CAS> (2,078)
1557267-42-1

>  <URL> (2,078)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,079)
4471

>  <Formula> (2,079)
C25H25F3N4O4

>  <MolWeight> (2,079)
502.4856096

>  <Cat> (2,079)
S8745

>  <Name> (2,079)
Naporafenib (LXH254)

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
Raf

>  <Form> (2,079)
Free Base

>  <CAS> (2,079)
1800398-38-2

>  <URL> (2,079)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,080)
4473

>  <Formula> (2,080)
C17H22N4O3S2

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394.51158

>  <Cat> (2,080)
S8750

>  <Name> (2,080)
NGI-1 (ML414)

>  <Synonyms> (2,080)
N/A

>  <Target> (2,080)
Antiviral

>  <Form> (2,080)
Free Base

>  <CAS> (2,080)
790702-57-7

>  <URL> (2,080)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,081)
4474

>  <Formula> (2,081)
C21H25F3N6O2

>  <MolWeight> (2,081)
450.4574096

>  <Cat> (2,081)
S8752

>  <Name> (2,081)
leniolisib (CDZ 173)

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
PI3K

>  <Form> (2,081)
Free Base

>  <CAS> (2,081)
1354690-24-6

>  <URL> (2,081)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,082)
4475

>  <Formula> (2,082)
C19H15N3O6S

>  <MolWeight> (2,082)
413.4039

>  <Cat> (2,082)
S8754

>  <Name> (2,082)
Alofanib (RPT835)

>  <Synonyms> (2,082)
N/A

>  <Target> (2,082)
FGFR

>  <Form> (2,082)
Free Base

>  <CAS> (2,082)
1612888-66-0

>  <URL> (2,082)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,083)
4477

>  <Formula> (2,083)
C24H21BrFN5O2

>  <MolWeight> (2,083)
510.3582432

>  <Cat> (2,083)
S8757

>  <Name> (2,083)
Ripretinib (DCC-2618)

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
c-Kit,PDGFR

>  <Form> (2,083)
Free Base

>  <CAS> (2,083)
1442472-39-0

>  <URL> (2,083)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

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M  END
>  <Mol_ID> (2,084)
4479

>  <Formula> (2,084)
C29H24FN7O

>  <MolWeight> (2,084)
505.5455632

>  <Cat> (2,084)
S8761

>  <Name> (2,084)
Adavivint (SM04690)

>  <Synonyms> (2,084)
Lorecivivint

>  <Target> (2,084)
Wnt/beta-catenin

>  <Form> (2,084)
Free Base

>  <CAS> (2,084)
1467093-03-3

>  <URL> (2,084)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,085)
4480

>  <Formula> (2,085)
C16H16N4O2

>  <MolWeight> (2,085)
296.32384

>  <Cat> (2,085)
S8763

>  <Name> (2,085)
ZL0420

>  <Synonyms> (2,085)
N/A

>  <Target> (2,085)
Epigenetic Reader Domain

>  <Form> (2,085)
Free Base

>  <CAS> (2,085)
2229039-45-4

>  <URL> (2,085)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,086)
4482

>  <Formula> (2,086)
C19H15ClN2O4S2

>  <MolWeight> (2,086)
434.9164

>  <Cat> (2,086)
S8770

>  <Name> (2,086)
Lanifibranor (IVA-337)

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
PPAR

>  <Form> (2,086)
Free Base

>  <CAS> (2,086)
927961-18-0

>  <URL> (2,086)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,087)
4483

>  <Formula> (2,087)
C23H32N2O2

>  <MolWeight> (2,087)
368.51238

>  <Cat> (2,087)
S8771

>  <Name> (2,087)
IDF-11774

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
HIF

>  <Form> (2,087)
Free Base

>  <CAS> (2,087)
1429054-28-3

>  <URL> (2,087)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,088)
4484

>  <Formula> (2,088)
C6H12O5

>  <MolWeight> (2,088)
164.15648

>  <Cat> (2,088)
S9002

>  <Name> (2,088)
L-Fucose

>  <Synonyms> (2,088)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (2,088)
Others

>  <Form> (2,088)
free base

>  <CAS> (2,088)
2438-80-4

>  <URL> (2,088)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/01142513072D

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    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 13 16  1  0  0  0  0
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 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
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M  END
>  <Mol_ID> (2,089)
4488

>  <Formula> (2,089)
C29H39NO9

>  <MolWeight> (2,089)
545.62126

>  <Cat> (2,089)
S9015

>  <Name> (2,089)
Homoharringtonine (CGX-635)

>  <Synonyms> (2,089)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (2,089)
STAT

>  <CAS> (2,089)
26833-87-4

>  <URL> (2,089)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,090)
4490

>  <Formula> (2,090)
C36H62O8

>  <MolWeight> (2,090)
622.87268

>  <Cat> (2,090)
S9023

>  <Name> (2,090)
20S-Ginsenoside Rh2

>  <Synonyms> (2,090)
(3b, 12b)-12, 20-Dihydroxydammar-24-en-3-yl b-D-glucopyranoside; ¦¤20(22)-Ginsenoside Rg6; (20E)-Ginsenoside F4

>  <Target> (2,090)
Immunology & Inflammation related

>  <Form> (2,090)
free base

>  <CAS> (2,090)
78214-33-2

>  <URL> (2,090)
https://www.selleckchem.com/products/20s-ginsenoside-rh2.html

$$$$
S9026 Hastatoside.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,091)
4491

>  <Formula> (2,091)
C17H24O11

>  <MolWeight> (2,091)
404.36586

>  <Cat> (2,091)
S9026

>  <Name> (2,091)
Hastatoside

>  <Target> (2,091)
Others

>  <Form> (2,091)
free base

>  <CAS> (2,091)
50816-24-5

>  <URL> (2,091)
https://www.selleckchem.com/products/hastatoside.html

$$$$
S9028 Cimifugin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,092)
4492

>  <Formula> (2,092)
C16H18O6

>  <MolWeight> (2,092)
306.31052

>  <Cat> (2,092)
S9028

>  <Name> (2,092)
Cimifugin

>  <Synonyms> (2,092)
FC42575

>  <Target> (2,092)
Others

>  <Form> (2,092)
free base

>  <CAS> (2,092)
37921-38-3

>  <URL> (2,092)
https://www.selleckchem.com/products/cimifugin.html

$$$$

csChFnd80/01142513072D

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   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,093)
4494

>  <Formula> (2,093)
C22H36O3

>  <MolWeight> (2,093)
348.51944

>  <Cat> (2,093)
S9033

>  <Name> (2,093)
Incensole acetate

>  <Synonyms> (2,093)
FI145245

>  <Target> (2,093)
Immunology & Inflammation related

>  <Form> (2,093)
free base

>  <CAS> (2,093)
34701-53-6

>  <URL> (2,093)
https://www.selleckchem.com/products/incensole-acetate.html

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 24 25  1  0  0  0  0
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 29 30  2  0  0  0  0
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 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (2,094)
4495

>  <Formula> (2,094)
C25H24O12

>  <MolWeight> (2,094)
516.45086

>  <Cat> (2,094)
S9034

>  <Name> (2,094)
Isochlorogenic acid C

>  <Synonyms> (2,094)
3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid

>  <Target> (2,094)
ROS

>  <Form> (2,094)
free base

>  <CAS> (2,094)
57378-72-0

>  <URL> (2,094)
https://www.selleckchem.com/products/isochlorogenic-acid-c.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    7.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9208    5.4843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1079    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    6.0809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0890    7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.2757   12.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 22  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,095)
4496

>  <Formula> (2,095)
C23H28O11

>  <MolWeight> (2,095)
480.46182

>  <Cat> (2,095)
S9039

>  <Name> (2,095)
Albiflorin

>  <Synonyms> (2,095)
OA10410

>  <Target> (2,095)
5-HT Receptor

>  <Form> (2,095)
free base

>  <CAS> (2,095)
39011-90-0

>  <URL> (2,095)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,096)
4497

>  <Formula> (2,096)
C17H24O3

>  <MolWeight> (2,096)
276.37066

>  <Cat> (2,096)
S9043

>  <Name> (2,096)
6-Shogaol

>  <Synonyms> (2,096)
FS42771

>  <Target> (2,096)
Immunology & Inflammation related

>  <Form> (2,096)
free base

>  <CAS> (2,096)
555-66-8

>  <URL> (2,096)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9045 Triptophenolide.cdx
csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,097)
4498

>  <Formula> (2,097)
C20H24O3

>  <MolWeight> (2,097)
312.40276

>  <Cat> (2,097)
S9045

>  <Name> (2,097)
Triptophenolide

>  <Synonyms> (2,097)
Hypolide

>  <Target> (2,097)
Androgen Receptor

>  <Form> (2,097)
free base

>  <CAS> (2,097)
74285-86-2

>  <URL> (2,097)
https://www.selleckchem.com/products/triptophenolide.html

$$$$
S9050 Boldine.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,098)
4501

>  <Formula> (2,098)
C19H21NO4

>  <MolWeight> (2,098)
327.37434

>  <Cat> (2,098)
S9050

>  <Name> (2,098)
Boldine

>  <Synonyms> (2,098)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (2,098)
Adrenergic Receptor

>  <Form> (2,098)
free base

>  <CAS> (2,098)
476-70-0

>  <URL> (2,098)
https://www.selleckchem.com/products/boldine.html

$$$$
S9051 Asperulosid.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3074    6.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5144    6.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.9266    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2208    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    6.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5144    8.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    6.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    8.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6565    7.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    8.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    9.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    6.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7808    2.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3030   10.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    8.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    6.2361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3676    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    9.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2343    6.9592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4576    4.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9811    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    8.3509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4576   10.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2506   11.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    5.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    7.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2003    6.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
 14  7  1  1  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  1  0  0  0
 21 27  1  1  0  0  0
 21 25  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,099)
4502

>  <Formula> (2,099)
C18H22O11

>  <MolWeight> (2,099)
414.36068

>  <Cat> (2,099)
S9051

>  <Name> (2,099)
Asperuloside

>  <Synonyms> (2,099)
OA35386

>  <Target> (2,099)
Immunology & Inflammation related

>  <Form> (2,099)
free base

>  <CAS> (2,099)
14259-45-1

>  <URL> (2,099)
https://www.selleckchem.com/products/asperulosid.html

$$$$
S9052 Auraptene.cdx
csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,100)
4503

>  <Formula> (2,100)
C19H22O3

>  <MolWeight> (2,100)
298.37618

>  <Cat> (2,100)
S9052

>  <Name> (2,100)
Auraptene

>  <Synonyms> (2,100)
7-geranyloxycoumarin

>  <Target> (2,100)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (2,100)
free base

>  <CAS> (2,100)
495-02-3

>  <URL> (2,100)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9053 Irisflorentin.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.5671    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    2.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    7.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    6.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3926    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002    4.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0195    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,101)
4504

>  <Formula> (2,101)
C20H18O8

>  <MolWeight> (2,101)
386.35212

>  <Cat> (2,101)
S9053

>  <Name> (2,101)
Irisflorentin

>  <Synonyms> (2,101)
FI73921

>  <Target> (2,101)
Immunology & Inflammation related

>  <Form> (2,101)
free base

>  <CAS> (2,101)
41743-73-1

>  <URL> (2,101)
https://www.selleckchem.com/products/irisflorentin.html

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8856    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28  3  1  0  0  0  0
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 29  4  1  0  0  0  0
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 15  5  1  0  0  0  0
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 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
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 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
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 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
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 24 14  1  0  0  0  0
 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 35 17  1  0  0  0  0
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 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,102)
4505

>  <Formula> (2,102)
C26H22O10

>  <MolWeight> (2,102)
494.44688

>  <Cat> (2,102)
S9055

>  <Name> (2,102)
Salvianolic acid A

>  <Synonyms> (2,102)
Dan Phenolic Acid A

>  <Target> (2,102)
Immunology & Inflammation related

>  <Form> (2,102)
free base

>  <CAS> (2,102)
96574-01-5

>  <URL> (2,102)
https://www.selleckchem.com/products/salvianolic-acid-a.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/01142513072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,103)
4507

>  <Formula> (2,103)
C10H16KNO9S2

>  <MolWeight> (2,103)
397.46364

>  <Cat> (2,103)
S9057

>  <Name> (2,103)
Sinigrin

>  <Synonyms> (2,103)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (2,103)
Fungal,Immunology & Inflammation related

>  <Form> (2,103)
free base

>  <CAS> (2,103)
3952-98-5

>  <URL> (2,103)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/01142513072D

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    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,104)
4511

>  <Formula> (2,104)
C27H32O16

>  <MolWeight> (2,104)
612.53338

>  <Cat> (2,104)
S9061

>  <Name> (2,104)
Hydroxy safflor yellow A

>  <Synonyms> (2,104)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (2,104)
Immunology & Inflammation related

>  <Form> (2,104)
free base

>  <CAS> (2,104)
78281-02-4

>  <URL> (2,104)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/01142513072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,105)
4512

>  <Formula> (2,105)
C28H37NO9

>  <MolWeight> (2,105)
531.59468

>  <Cat> (2,105)
S9063

>  <Name> (2,105)
Harringtonine

>  <Synonyms> (2,105)
FH15975

>  <Target> (2,105)
Antiviral

>  <Form> (2,105)
free base

>  <CAS> (2,105)
26833-85-2

>  <URL> (2,105)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9064 Trilobatin.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6338    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0597    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6338    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6338    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   14.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  1  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  6 19  1  6  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
4513

>  <Formula> (2,106)
C21H24O10

>  <MolWeight> (2,106)
436.40926

>  <Cat> (2,106)
S9064

>  <Name> (2,106)
Trilobatin

>  <Synonyms> (2,106)
P-Phlorizin

>  <Target> (2,106)
HIV,Immunology & Inflammation related

>  <CAS> (2,106)
4192-90-9

>  <URL> (2,106)
https://www.selleckchem.com/products/trilobatin.html

$$$$
S9065 Songorine.cdx
csChFnd80/01142513072D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7831    4.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0302    5.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6629    6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    5.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9607    5.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8582    3.8746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6425    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    4.7797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    5.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6101    6.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  2  1  1  6  0  0  0
  9 11  1  6  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
  2 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  1  1  0  0  0
 20 28  2  0  0  0  0
 10 29  1  0  0  0  0
 29  1  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
  6  1  1  0  0  0  0
  1 31  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,107)
4514

>  <Formula> (2,107)
C22H31NO3

>  <MolWeight> (2,107)
357.48644

>  <Cat> (2,107)
S9065

>  <Name> (2,107)
Songorine

>  <Synonyms> (2,107)
FS145273

>  <Target> (2,107)
ADC Cytotoxin,GABA Receptor

>  <Form> (2,107)
free base

>  <CAS> (2,107)
509-24-0

>  <URL> (2,107)
https://www.selleckchem.com/products/songorine.html

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/01142513072D

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870   10.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1871   12.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871   12.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9870   14.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7870   14.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0869    5.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9870   12.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6870   13.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,108)
4515

>  <Formula> (2,108)
C31H42O17

>  <MolWeight> (2,108)
686.65498

>  <Cat> (2,108)
S9066

>  <Name> (2,108)
Specnuezhenide

>  <Synonyms> (2,108)
Nuezhenide

>  <Target> (2,108)
Others

>  <Form> (2,108)
free base

>  <CAS> (2,108)
449733-84-0

>  <URL> (2,108)
https://www.selleckchem.com/products/specnuezhenide.html

$$$$
S9068 Trillin.cdx
csChFnd80/01142513072D

 46 52  0  0  0  0  0  0  0  0999 V2000
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    2.4270    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4270    1.4012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6449    2.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3201    9.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.6466   10.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,109)
4516

>  <Formula> (2,109)
C33H52O8

>  <MolWeight> (2,109)
576.76118

>  <Cat> (2,109)
S9068

>  <Name> (2,109)
Trillin

>  <Synonyms> (2,109)
Disogluside, Diosgenin glucoside

>  <Target> (2,109)
Immunology & Inflammation related

>  <Form> (2,109)
free base

>  <CAS> (2,109)
14144-06-0

>  <URL> (2,109)
https://www.selleckchem.com/products/trillin.html

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,110)
4518

>  <Formula> (2,110)
C21H22O5

>  <MolWeight> (2,110)
354.39638

>  <Cat> (2,110)
S9070

>  <Name> (2,110)
Isoxanthohumol

>  <Synonyms> (2,110)
FI45719

>  <Target> (2,110)
HSV

>  <Form> (2,110)
free base

>  <CAS> (2,110)
70872-29-6

>  <URL> (2,110)
https://www.selleckchem.com/products/isoxanthohumol.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/01142513072D

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  3  8  1  0  0  0  0
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  4 10  1  1  0  0  0
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 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,111)
4519

>  <Formula> (2,111)
C15H22O

>  <MolWeight> (2,111)
218.33458

>  <Cat> (2,111)
S9071

>  <Name> (2,111)
Nootkatone

>  <Target> (2,111)
Immunology & Inflammation related

>  <Form> (2,111)
free base

>  <CAS> (2,111)
4674-50-4

>  <URL> (2,111)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9072 Sweroside.cdx
csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  5  1  0  0  0  0
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 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,112)
4520

>  <Formula> (2,112)
C16H22O9

>  <MolWeight> (2,112)
358.34048

>  <Cat> (2,112)
S9072

>  <Name> (2,112)
Sweroside

>  <Synonyms> (2,112)
FS73846

>  <Target> (2,112)
Fungal,Immunology & Inflammation related

>  <Form> (2,112)
free base

>  <CAS> (2,112)
14215-86-2

>  <URL> (2,112)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/01142513072D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
4522

>  <Formula> (2,113)
C26H32O14

>  <MolWeight> (2,113)
568.52388

>  <Cat> (2,113)
S9075

>  <Name> (2,113)
Mulberroside A

>  <Synonyms> (2,113)
FM74212

>  <Target> (2,113)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (2,113)
free base

>  <CAS> (2,113)
102841-42-9

>  <URL> (2,113)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9076 Typhaneoside.cdx
csChFnd80/01142513072D

 55 60  0  0  0  0  0  0  0  0999 V2000
   11.9842    5.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6840    6.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7840    5.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0840    4.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6840    4.1873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2125    3.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1240   12.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125   10.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    3.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1840    5.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 35  1  1  0  0  0
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 17 41  1  1  0  0  0
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 41 42  1  0  0  0  0
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 14 43  1  6  0  0  0
 21 22  2  0  0  0  0
 16 44  1  6  0  0  0
  9 10  1  0  0  0  0
 15 45  1  1  0  0  0
  7 42  1  1  0  0  0
 22 23  1  0  0  0  0
 10 46  1  1  0  0  0
 10 11  1  0  0  0  0
  9 47  1  6  0  0  0
 23 24  2  0  0  0  0
  8 48  1  6  0  0  0
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 24 19  1  0  0  0  0
  6 49  1  1  0  0  0
 11 12  1  0  0  0  0
  5 50  1  1  0  0  0
 13 14  1  0  0  0  0
  4 51  1  6  0  0  0
  5  6  1  0  0  0  0
  1 52  1  1  0  0  0
  7  8  1  0  0  0  0
  3 53  1  1  0  0  0
 30 28  1  0  0  0  0
 11 54  1  6  0  0  0
 29 25  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
4523

>  <Formula> (2,114)
C34H42O20

>  <MolWeight> (2,114)
770.68528

>  <Cat> (2,114)
S9076

>  <Name> (2,114)
Typhaneoside

>  <Synonyms> (2,114)
Isorhamnetin 3-O-2G-rhamnosylrutinoside; Isorhamnetin-3-O-(2'', 6''-di-O-a-L-rhamnopyranosyl)-b-D-glucopyranoside

>  <Target> (2,114)
Others

>  <CAS> (2,114)
104472-68-6

>  <URL> (2,114)
https://www.selleckchem.com/products/typhaneoside.html

$$$$
S9077 Plantamajoside.cdx
csChFnd80/01142513072D

 45 48  0  0  0  0  0  0  0  0999 V2000
   13.3372    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    7.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1246    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3372    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9122    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    6.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6998    7.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9122    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
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 38 43  2  0  0  0  0
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 40 45  1  0  0  0  0
 37 38  1  0  0  0  0
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M  END
>  <Mol_ID> (2,115)
4524

>  <Formula> (2,115)
C29H36O16

>  <MolWeight> (2,115)
640.58654

>  <Cat> (2,115)
S9077

>  <Name> (2,115)
Plantamajoside

>  <Synonyms> (2,115)
Y0160, C10485

>  <Target> (2,115)
Others

>  <Form> (2,115)
free base

>  <CAS> (2,115)
104777-68-6

>  <URL> (2,115)
https://www.selleckchem.com/products/plantamajoside.html

$$$$
S9078 Epigoitrin.cdx
csChFnd80/01142513072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
4525

>  <Formula> (2,116)
C5H7NOS

>  <MolWeight> (2,116)
129.18018

>  <Cat> (2,116)
S9078

>  <Name> (2,116)
Epigoitrin

>  <Synonyms> (2,116)
Goitrin, BA-51-090278

>  <Target> (2,116)
Antiviral

>  <Form> (2,116)
free base

>  <CAS> (2,116)
1072-93-1

>  <URL> (2,116)
https://www.selleckchem.com/products/epigoitrin.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
4526

>  <Formula> (2,117)
C21H20O6

>  <MolWeight> (2,117)
368.3799

>  <Cat> (2,117)
S9080

>  <Name> (2,117)
Anhydroicaritin

>  <Synonyms> (2,117)
Cycloicaritin

>  <Target> (2,117)
Others

>  <Form> (2,117)
free base

>  <CAS> (2,117)
118525-40-9

>  <URL> (2,117)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9083 Rhapontin.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
4528

>  <Formula> (2,118)
C21H24O9

>  <MolWeight> (2,118)
420.40986

>  <Cat> (2,118)
S9083

>  <Name> (2,118)
Rhapontin

>  <Synonyms> (2,118)
Ponticin, Rhaponticin, Rhapontigenin glucoside

>  <Target> (2,118)
Immunology & Inflammation related

>  <Form> (2,118)
free base

>  <CAS> (2,118)
155-58-8

>  <URL> (2,118)
https://www.selleckchem.com/products/rhapontin.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  2  0  0  0  0
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 13 15  1  0  0  0  0
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 18 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
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 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (2,119)
4529

>  <Formula> (2,119)
C27H30O14

>  <MolWeight> (2,119)
578.5187

>  <Cat> (2,119)
S9084

>  <Name> (2,119)
Rhoifolin

>  <Synonyms> (2,119)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (2,119)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,119)
free base

>  <CAS> (2,119)
17306-46-6

>  <URL> (2,119)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/01142513072D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.4460    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0215    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    2.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8244    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    0.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 24 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
4530

>  <Formula> (2,120)
C21H21NO5

>  <MolWeight> (2,120)
367.39514

>  <Cat> (2,120)
S9085

>  <Name> (2,120)
Corynoline

>  <Target> (2,120)
Immunology & Inflammation related

>  <Form> (2,120)
free base

>  <CAS> (2,120)
18797-79-0

>  <URL> (2,120)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,121)
4533

>  <Formula> (2,121)
C22H22O10

>  <MolWeight> (2,121)
446.40408

>  <Cat> (2,121)
S9088

>  <Name> (2,121)
Calycosin-7-O-beta-D-glucoside

>  <Target> (2,121)
Immunology & Inflammation related

>  <Form> (2,121)
free base

>  <CAS> (2,121)
20633-67-4

>  <URL> (2,121)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,122)
4534

>  <Formula> (2,122)
C20H24NO4+

>  <MolWeight> (2,122)
342.40886

>  <Cat> (2,122)
S9089

>  <Name> (2,122)
Magnoflorine

>  <Synonyms> (2,122)
Escholin, Thalictrin

>  <Target> (2,122)
Tyrosinase

>  <Form> (2,122)
free base

>  <CAS> (2,122)
2141-09-5

>  <URL> (2,122)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9090 Corilagin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,123)
4535

>  <Formula> (2,123)
C27H22O18

>  <MolWeight> (2,123)
634.45278

>  <Cat> (2,123)
S9090

>  <Name> (2,123)
Corilagin

>  <Target> (2,123)
Immunology & Inflammation related,TNF-alpha

>  <Form> (2,123)
free base

>  <CAS> (2,123)
23094-69-1

>  <URL> (2,123)
https://www.selleckchem.com/products/corilagin.html

$$$$
S9091 10-Gingerol.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,124)
4536

>  <Formula> (2,124)
C21H34O4

>  <MolWeight> (2,124)
350.49226

>  <Cat> (2,124)
S9091

>  <Name> (2,124)
10-Gingerol

>  <Target> (2,124)
Immunology & Inflammation related

>  <Form> (2,124)
free base

>  <CAS> (2,124)
23513-15-7

>  <URL> (2,124)
https://www.selleckchem.com/products/10-gingerol.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,125)
4537

>  <Formula> (2,125)
C18H19NO4

>  <MolWeight> (2,125)
313.34776

>  <Cat> (2,125)
S9092

>  <Name> (2,125)
Norisoboldine

>  <Synonyms> (2,125)
Laurelliptine

>  <Target> (2,125)
AhR

>  <Form> (2,125)
free base

>  <CAS> (2,125)
23599-69-1

>  <URL> (2,125)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9094 Pogostone.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,126)
4539

>  <Formula> (2,126)
C12H16O4

>  <MolWeight> (2,126)
224.25304

>  <Cat> (2,126)
S9094

>  <Name> (2,126)
Pogostone

>  <Target> (2,126)
Anti-infection

>  <Form> (2,126)
free base

>  <CAS> (2,126)
23800-56-8

>  <URL> (2,126)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9095 Senegenin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,127)
4540

>  <Formula> (2,127)
C30H45ClO6

>  <MolWeight> (2,127)
537.1277

>  <Cat> (2,127)
S9095

>  <Name> (2,127)
Senegenin

>  <Synonyms> (2,127)
Tenuigenin

>  <Target> (2,127)
Immunology & Inflammation related

>  <Form> (2,127)
free base

>  <CAS> (2,127)
2469-34-3

>  <URL> (2,127)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,128)
4542

>  <Formula> (2,128)
C20H22O4

>  <MolWeight> (2,128)
326.38628

>  <Cat> (2,128)
S9098

>  <Name> (2,128)
Dehydrodiisoeugenol

>  <Target> (2,128)
Immunology & Inflammation related

>  <Form> (2,128)
free base

>  <CAS> (2,128)
2680-81-1

>  <URL> (2,128)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9099 Orientin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,129)
4543

>  <Formula> (2,129)
C21H20O11

>  <MolWeight> (2,129)
448.3769

>  <Cat> (2,129)
S9099

>  <Name> (2,129)
Orientin

>  <Synonyms> (2,129)
Lutexin, Luteolin-8-glucoside

>  <Target> (2,129)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (2,129)
free base

>  <CAS> (2,129)
28608-75-5

>  <URL> (2,129)
https://www.selleckchem.com/products/orientin.html

$$$$
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csChFnd80/01142513072D

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>  <Mol_ID> (2,130)
4544

>  <Formula> (2,130)
C14H16O3

>  <MolWeight> (2,130)
232.27504

>  <Cat> (2,130)
S9100

>  <Name> (2,130)
Fraxinellone

>  <Target> (2,130)
Immunology & Inflammation related

>  <Form> (2,130)
free base

>  <CAS> (2,130)
28808-62-0

>  <URL> (2,130)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9102 Magnolin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,131)
4546

>  <Formula> (2,131)
C23H28O7

>  <MolWeight> (2,131)
416.46422

>  <Cat> (2,131)
S9102

>  <Name> (2,131)
Magnolin

>  <Target> (2,131)
ERK

>  <CAS> (2,131)
31008-18-1

>  <URL> (2,131)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9105 Ginsenoside CK.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,132)
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>  <Formula> (2,132)
C36H62O8

>  <MolWeight> (2,132)
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>  <Cat> (2,132)
S9105

>  <Name> (2,132)
Ginsenoside CK

>  <Target> (2,132)
Immunology & Inflammation related

>  <Form> (2,132)
free base

>  <CAS> (2,132)
39262-14-1

>  <URL> (2,132)
https://www.selleckchem.com/products/ginsenoside-ck.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,133)
4548

>  <Formula> (2,133)
C34H46O18

>  <MolWeight> (2,133)
742.71824

>  <Cat> (2,133)
S9106

>  <Name> (2,133)
Eleutheroside E

>  <Target> (2,133)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (2,133)
free base

>  <CAS> (2,133)
39432-56-9

>  <URL> (2,133)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9107 Glycitein.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,134)
4549

>  <Formula> (2,134)
C16H12O5

>  <MolWeight> (2,134)
284.26348

>  <Cat> (2,134)
S9107

>  <Name> (2,134)
Glycitein

>  <Target> (2,134)
ROS

>  <Form> (2,134)
free base

>  <CAS> (2,134)
40957-83-3

>  <URL> (2,134)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,135)
4550

>  <Formula> (2,135)
C39H64O13

>  <MolWeight> (2,135)
740.91766

>  <Cat> (2,135)
S9108

>  <Name> (2,135)
Timosaponin A3

>  <Synonyms> (2,135)
Filiferin B, AneMarsaponin A3

>  <Target> (2,135)
Others

>  <Form> (2,135)
free base

>  <CAS> (2,135)
41059-79-4

>  <URL> (2,135)
https://www.selleckchem.com/products/timosaponin-a3.html

$$$$
S9110 Morin.cdx
csChFnd80/01142513072D

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    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,136)
4552

>  <Formula> (2,136)
C15H10O7

>  <MolWeight> (2,136)
302.2357

>  <Cat> (2,136)
S9110

>  <Name> (2,136)
Morin

>  <Synonyms> (2,136)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (2,136)
Others

>  <Form> (2,136)
free base

>  <CAS> (2,136)
480-16-0

>  <URL> (2,136)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,137)
4553

>  <Formula> (2,137)
C16H12O7

>  <MolWeight> (2,137)
316.26228

>  <Cat> (2,137)
S9111

>  <Name> (2,137)
Isorhamnetin

>  <Synonyms> (2,137)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (2,137)
Tyrosinase

>  <Form> (2,137)
free base

>  <CAS> (2,137)
480-19-3

>  <URL> (2,137)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231    7.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    8.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5350    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    9.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    4.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4104    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2165    4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (2,138)
4554

>  <Formula> (2,138)
C27H30O14

>  <MolWeight> (2,138)
578.5187

>  <Cat> (2,138)
S9112

>  <Name> (2,138)
Kaempferitrin

>  <Synonyms> (2,138)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (2,138)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,138)
free base

>  <CAS> (2,138)
482-38-2

>  <URL> (2,138)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9113 Ononin.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,139)
4555

>  <Formula> (2,139)
C22H22O9

>  <MolWeight> (2,139)
430.40468

>  <Cat> (2,139)
S9113

>  <Name> (2,139)
Ononin

>  <Synonyms> (2,139)
Formononetin glucoside, Formononetin 7-O-glucoside

>  <Target> (2,139)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,139)
free base

>  <CAS> (2,139)
486-62-4

>  <URL> (2,139)
https://www.selleckchem.com/products/ononin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/01142513072D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (2,140)
Polyphyllin I

>  <Target> (2,140)
JNK

>  <Form> (2,140)
free base

>  <CAS> (2,140)
50773-41-6

>  <URL> (2,140)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/01142513072D

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C22H20O11

>  <MolWeight> (2,141)
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>  <Cat> (2,141)
S9115

>  <Name> (2,141)
Wogonoside

>  <Synonyms> (2,141)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (2,141)
Immunology & Inflammation related

>  <Form> (2,141)
free base

>  <CAS> (2,141)
51059-44-0

>  <URL> (2,141)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/01142513072D

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4558

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C12H16O3

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208.25364

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S9118

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Beta-Asarone

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Others

>  <Form> (2,142)
free base

>  <CAS> (2,142)
5273-86-9

>  <URL> (2,142)
https://www.selleckchem.com/products/beta-asarone.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/01142513072D

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4560

>  <Formula> (2,143)
C15H10O6

>  <MolWeight> (2,143)
286.2363

>  <Cat> (2,143)
S9120

>  <Name> (2,143)
Scutellarein

>  <Synonyms> (2,143)
6-Hydroxyapigenin

>  <Target> (2,143)
Antiviral,Immunology & Inflammation related

>  <CAS> (2,143)
529-53-3

>  <URL> (2,143)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9121 Irigenin.cdx
csChFnd80/01142513072D

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   12.1241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
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 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (2,144)
4561

>  <Formula> (2,144)
C18H16O8

>  <MolWeight> (2,144)
360.31484

>  <Cat> (2,144)
S9121

>  <Name> (2,144)
Irigenin

>  <Target> (2,144)
Others

>  <Form> (2,144)
free base

>  <CAS> (2,144)
548-76-5

>  <URL> (2,144)
https://www.selleckchem.com/products/irigenin.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8473    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2879    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4261    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5011    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5011    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    4.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9124    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,145)
4562

>  <Formula> (2,145)
C16H12O6

>  <MolWeight> (2,145)
300.26288

>  <Cat> (2,145)
S9122

>  <Name> (2,145)
Tectorigenin

>  <Target> (2,145)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (2,145)
free base

>  <CAS> (2,145)
548-77-6

>  <URL> (2,145)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,146)
4563

>  <Formula> (2,146)
C15H12O6

>  <MolWeight> (2,146)
288.25218

>  <Cat> (2,146)
S9123

>  <Name> (2,146)
Eriodictyol

>  <Target> (2,146)
Immunology & Inflammation related

>  <Form> (2,146)
free base

>  <CAS> (2,146)
552-58-9

>  <URL> (2,146)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,147)
4564

>  <Formula> (2,147)
C21H20O10

>  <MolWeight> (2,147)
432.3775

>  <Cat> (2,147)
S9125

>  <Name> (2,147)
Apigetrin

>  <Synonyms> (2,147)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (2,147)
Immunology & Inflammation related

>  <Form> (2,147)
free base

>  <CAS> (2,147)
578-74-5

>  <URL> (2,147)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,148)
4565

>  <Formula> (2,148)
C23H28O7

>  <MolWeight> (2,148)
416.46422

>  <Cat> (2,148)
S9126

>  <Name> (2,148)
Schizandrol B

>  <Synonyms> (2,148)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (2,148)
Others

>  <Form> (2,148)
free base

>  <CAS> (2,148)
58546-54-6

>  <URL> (2,148)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/01142513072D

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    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,149)
4566

>  <Formula> (2,149)
C20H26O4

>  <MolWeight> (2,149)
330.41804

>  <Cat> (2,149)
S9127

>  <Name> (2,149)
Carnosol

>  <Target> (2,149)
Immunology & Inflammation related

>  <Form> (2,149)
free base

>  <CAS> (2,149)
5957-80-2

>  <URL> (2,149)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/01142513072D

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    6.0723    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,150)
4567

>  <Formula> (2,150)
C36H62O9

>  <MolWeight> (2,150)
638.87208

>  <Cat> (2,150)
S9129

>  <Name> (2,150)
20(S)-Ginsenoside Rh1

>  <Synonyms> (2,150)
Prosapogenin A2, Sanchinoside B2, Sanchinoside Rh1

>  <Target> (2,150)
Immunology & Inflammation related,Interleukins,PPAR,TNF-alpha

>  <Form> (2,150)
free base

>  <CAS> (2,150)
63223-86-9

>  <URL> (2,150)
https://www.selleckchem.com/products/20-s-ginsenoside-rh1.html

$$$$
S9130 Rubusoside.cdx
csChFnd80/01142513072D

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    3.5041    2.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,151)
4568

>  <Formula> (2,151)
C32H50O13

>  <MolWeight> (2,151)
642.7316

>  <Cat> (2,151)
S9130

>  <Name> (2,151)
Rubusoside

>  <Target> (2,151)
Others

>  <Form> (2,151)
free base

>  <CAS> (2,151)
64849-39-4

>  <URL> (2,151)
https://www.selleckchem.com/products/rubusoside.html

$$$$
S9132 Harpagide.cdx
csChFnd80/01142513072D

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    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,152)
4569

>  <Formula> (2,152)
C15H24O10

>  <MolWeight> (2,152)
364.34506

>  <Cat> (2,152)
S9132

>  <Name> (2,152)
Harpagide

>  <Target> (2,152)
Immunology & Inflammation related

>  <Form> (2,152)
free base

>  <CAS> (2,152)
6926-08-5

>  <URL> (2,152)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/01142513072D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 26  2  0  0  0  0
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 25 30  1  0  0  0  0
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 27 32  1  0  0  0  0
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 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
4570

>  <Formula> (2,153)
C22H18O12

>  <MolWeight> (2,153)
474.37112

>  <Cat> (2,153)
S9133

>  <Name> (2,153)
Chicoric acid

>  <Synonyms> (2,153)
Dicaffeoyltartaric acid

>  <Target> (2,153)
Others

>  <Form> (2,153)
free base

>  <CAS> (2,153)
70831-56-0

>  <URL> (2,153)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9134 Spinosin.cdx
csChFnd80/01142513072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.3281    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5411    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    6.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7546    6.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.2316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1812    6.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1814    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  6  1  2  0  0  0  0
 18  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
 11  3  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
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 10  4  2  0  0  0  0
  5 15  1  1  0  0  0
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 17  5  1  0  0  0  0
 26  6  1  0  0  0  0
 13  7  1  0  0  0  0
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 21  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
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 19 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 24 12  1  0  0  0  0
 16 12  1  0  0  0  0
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 20 14  1  0  0  0  0
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 28 24  1  0  0  0  0
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 36 28  2  0  0  0  0
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 39 34  1  0  0  0  0
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 40 37  1  0  0  0  0
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M  END
>  <Mol_ID> (2,154)
4571

>  <Formula> (2,154)
C28H32O15

>  <MolWeight> (2,154)
608.54468

>  <Cat> (2,154)
S9134

>  <Name> (2,154)
Spinosin

>  <Synonyms> (2,154)
Flavoayamenin

>  <Target> (2,154)
Others

>  <Form> (2,154)
free base

>  <CAS> (2,154)
72063-39-9

>  <URL> (2,154)
https://www.selleckchem.com/products/spinosin.html

$$$$
S9135 Artemisic acid.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,155)
4572

>  <Formula> (2,155)
C15H22O2

>  <MolWeight> (2,155)
234.33398

>  <Cat> (2,155)
S9135

>  <Name> (2,155)
Artemisic acid

>  <Synonyms> (2,155)
Artemisinic acid

>  <Target> (2,155)
Bacterial

>  <Form> (2,155)
free base

>  <CAS> (2,155)
80286-58-4

>  <URL> (2,155)
https://www.selleckchem.com/products/artemisic-acid.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,156)
4573

>  <Formula> (2,156)
C16H18O9

>  <MolWeight> (2,156)
354.30872

>  <Cat> (2,156)
S9136

>  <Name> (2,156)
Neochlorogenic acid

>  <Synonyms> (2,156)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (2,156)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (2,156)
free base

>  <CAS> (2,156)
906-33-2

>  <URL> (2,156)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9137 Erianin.cdx
csChFnd80/01142513072D

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  4  9  1  0  0  0  0
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 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,157)
4574

>  <Formula> (2,157)
C18H22O5

>  <MolWeight> (2,157)
318.36428

>  <Cat> (2,157)
S9137

>  <Name> (2,157)
Erianin

>  <Target> (2,157)
IDO/TDO

>  <Form> (2,157)
free base

>  <CAS> (2,157)
95041-90-0

>  <URL> (2,157)
https://www.selleckchem.com/products/erianin.html

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,158)
4575

>  <Formula> (2,158)
C41H62O13

>  <MolWeight> (2,158)
762.92318

>  <Cat> (2,158)
S9138

>  <Name> (2,158)
Picfeltarraenin IA

>  <Target> (2,158)
AChR,Complement System

>  <Form> (2,158)
free base

>  <CAS> (2,158)
97230-47-2

>  <URL> (2,158)
https://www.selleckchem.com/products/picfeltarraenin-ia.html

$$$$
S9140 Pulegone.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,159)
4577

>  <Formula> (2,159)
C10H16O

>  <MolWeight> (2,159)
152.23344

>  <Cat> (2,159)
S9140

>  <Name> (2,159)
Pulegone

>  <Target> (2,159)
TRP Channel

>  <Form> (2,159)
free base

>  <CAS> (2,159)
89-82-7

>  <URL> (2,159)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9141 Berbamine.cdx
csChFnd80/01142513072D

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    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
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  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
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 15 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 31 40  1  0  0  0  0
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  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
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 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
4578

>  <Formula> (2,160)
C37H40N2O6

>  <MolWeight> (2,160)
608.7233

>  <Cat> (2,160)
S9141

>  <Name> (2,160)
Berbamine

>  <Synonyms> (2,160)
BA, BBM

>  <Target> (2,160)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (2,160)
free base

>  <CAS> (2,160)
478-61-5

>  <URL> (2,160)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9143 Ammonium Glycyrrhizate.cdx
csChFnd80/01142513072D

 62 67  0  0  0  0  0  0  0  0999 V2000
   10.9422    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276    7.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1247    6.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    5.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5544    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    8.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5469    7.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5522   10.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3307    9.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6442    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8552    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6310    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4151    2.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4233    3.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  1  0  0  0
  8 19  1  0  0  0  0
 18  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 59  2  0  0  0  0
 19 15  1  6  0  0  0
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 22 23  1  0  0  0  0
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 23 30  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 28  1  6  0  0  0
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 29 60  1  0  0  0  0
 29 61  2  0  0  0  0
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 35 40  1  0  0  0  0
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 39 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 49  1  6  0  0  0
 37 38  1  0  0  0  0
 37 55  1  1  0  0  0
 39 40  1  0  0  0  0
 39 42  1  1  0  0  0
 40 41  1  6  0  0  0
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 48 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 44 53  1  6  0  0  0
 45 46  1  0  0  0  0
 45 52  1  1  0  0  0
 46 47  1  0  0  0  0
 46 51  1  6  0  0  0
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 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
>  <Mol_ID> (2,161)
4580

>  <Formula> (2,161)
C42H65NO16

>  <MolWeight> (2,161)
839.9626

>  <Cat> (2,161)
S9143

>  <Name> (2,161)
Ammonium Glycyrrhizate

>  <Synonyms> (2,161)
Glycamil, Glycyrram

>  <Target> (2,161)
Others

>  <Form> (2,161)
free base

>  <CAS> (2,161)
53956-04-0

>  <URL> (2,161)
https://www.selleckchem.com/products/ammonium-glycyrrhizate.html

$$$$
S9146 Anwuligan.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1194    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2112    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  2  1  0  0  0  0
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 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
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 21  7  1  0  0  0  0
 10  8  2  0  0  0  0
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 13 10  1  0  0  0  0
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 15 13  1  0  0  0  0
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 17 19  2  0  0  0  0
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M  END
>  <Mol_ID> (2,162)
4581

>  <Formula> (2,162)
C20H24O4

>  <MolWeight> (2,162)
328.40216

>  <Cat> (2,162)
S9146

>  <Name> (2,162)
Anwuligan

>  <Synonyms> (2,162)
Macelignan

>  <Target> (2,162)
Immunology & Inflammation related

>  <Form> (2,162)
free base

>  <CAS> (2,162)
107534-93-0

>  <URL> (2,162)
https://www.selleckchem.com/products/anwuligan.html

$$$$
S9148 Peiminine.cdx
csChFnd80/01142513072D

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  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,163)
4582

>  <Formula> (2,163)
C27H43NO3

>  <MolWeight> (2,163)
429.63522

>  <Cat> (2,163)
S9148

>  <Name> (2,163)
Peiminine

>  <Synonyms> (2,163)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (2,163)
Immunology & Inflammation related

>  <Form> (2,163)
free base

>  <CAS> (2,163)
18059-10-4

>  <URL> (2,163)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9149 Benzoylpaeoniflorin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,164)
4583

>  <Formula> (2,164)
C30H32O12

>  <MolWeight> (2,164)
584.56788

>  <Cat> (2,164)
S9149

>  <Name> (2,164)
Benzoylpaeoniflorin

>  <Target> (2,164)
COX

>  <CAS> (2,164)
38642-49-8

>  <URL> (2,164)
https://www.selleckchem.com/products/benzoylpaeoniflorin.html

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2651    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,165)
4585

>  <Formula> (2,165)
C24H28O7

>  <MolWeight> (2,165)
428.47492

>  <Cat> (2,165)
S9151

>  <Name> (2,165)
Praeruptorin E

>  <Target> (2,165)
Calcium Channel

>  <Form> (2,165)
free base

>  <CAS> (2,165)
78478-28-1

>  <URL> (2,165)
https://www.selleckchem.com/products/praeruptorin-e.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/01142513072D

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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,166)
4588

>  <Formula> (2,166)
C20H19NO5

>  <MolWeight> (2,166)
353.36856

>  <Cat> (2,166)
S9154

>  <Name> (2,166)
Chelidonine

>  <Synonyms> (2,166)
Stylophorin, Helidonine

>  <Target> (2,166)
AChR

>  <Form> (2,166)
free base

>  <CAS> (2,166)
476-32-4

>  <URL> (2,166)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/01142513072D

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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
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  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
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  7 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,167)
4589

>  <Formula> (2,167)
C17H14O7

>  <MolWeight> (2,167)
330.28886

>  <Cat> (2,167)
S9155

>  <Name> (2,167)
Aurantio-obtusin

>  <Target> (2,167)
Others

>  <Form> (2,167)
free base

>  <CAS> (2,167)
67979-25-3

>  <URL> (2,167)
https://www.selleckchem.com/products/aurantio-obtusin.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/01142513072D

 57 63  0  0  0  0  0  0  0  0999 V2000
    6.0642    6.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6972    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9127    6.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1214    6.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1214    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    9.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3302    6.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3302    9.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3302    7.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6336   11.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370   10.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7545    6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1789    7.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1789    6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3943    8.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8187    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    9.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8187    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6031    3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    3.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4244    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  2 19  1  1  0  0  0
  5 20  1  1  0  0  0
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 17 22  1  1  0  0  0
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 17 24  1  0  0  0  0
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 18 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  6  0  0  0
  4 33  1  6  0  0  0
 22 34  1  0  0  0  0
 22 35  2  0  0  0  0
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M  END
>  <Mol_ID> (2,168)
4591

>  <Formula> (2,168)
C41H66O13

>  <MolWeight> (2,168)
766.95494

>  <Cat> (2,168)
S9160

>  <Name> (2,168)
Ziyu-glycoside I

>  <Target> (2,168)
Others

>  <Form> (2,168)
free base

>  <CAS> (2,168)
35286-58-9

>  <URL> (2,168)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,169)
4593

>  <Formula> (2,169)
C15H14O4

>  <MolWeight> (2,169)
258.26926

>  <Cat> (2,169)
S9163

>  <Name> (2,169)
Rhapontigenin

>  <Synonyms> (2,169)
Protigenin

>  <Target> (2,169)
P450 (e.g. CYP17)

>  <Form> (2,169)
free base

>  <CAS> (2,169)
500-65-2

>  <URL> (2,169)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9164 Curdione.cdx
csChFnd80/01142513072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,170)
4594

>  <Formula> (2,170)
C15H24O2

>  <MolWeight> (2,170)
236.34986

>  <Cat> (2,170)
S9164

>  <Name> (2,170)
Curdione

>  <Target> (2,170)
Others

>  <Form> (2,170)
free base

>  <CAS> (2,170)
13657-68-6

>  <URL> (2,170)
https://www.selleckchem.com/products/curdione.html

$$$$
S9167 Columbin.cdx
csChFnd80/01142513072D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.0884    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2998    3.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8769    3.5037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,171)
4596

>  <Formula> (2,171)
C20H22O6

>  <MolWeight> (2,171)
358.38508

>  <Cat> (2,171)
S9167

>  <Name> (2,171)
Columbin

>  <Target> (2,171)
Immunology & Inflammation related

>  <Form> (2,171)
free base

>  <CAS> (2,171)
546-97-4

>  <URL> (2,171)
https://www.selleckchem.com/products/columbin.html

$$$$
S9168 Periplogenin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,172)
4597

>  <Formula> (2,172)
C23H34O5

>  <MolWeight> (2,172)
390.51306

>  <Cat> (2,172)
S9168

>  <Name> (2,172)
Periplogenin

>  <Synonyms> (2,172)
Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin

>  <Target> (2,172)
Others

>  <CAS> (2,172)
514-39-6

>  <URL> (2,172)
https://www.selleckchem.com/products/periplogenin.html

$$$$
S9170 Engeletin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,173)
4598

>  <Formula> (2,173)
C21H22O10

>  <MolWeight> (2,173)
434.39338

>  <Cat> (2,173)
S9170

>  <Name> (2,173)
Engeletin

>  <Synonyms> (2,173)
Dihydrokaempferol 3-rhamnoside

>  <Target> (2,173)
NF-¦ÊB

>  <Form> (2,173)
free base

>  <CAS> (2,173)
572-31-6

>  <URL> (2,173)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9171 Harpagoside.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,174)
4599

>  <Formula> (2,174)
C24H30O11

>  <MolWeight> (2,174)
494.4884

>  <Cat> (2,174)
S9171

>  <Name> (2,174)
Harpagoside

>  <Target> (2,174)
Immunology & Inflammation related

>  <Form> (2,174)
free base

>  <CAS> (2,174)
19210-12-9

>  <URL> (2,174)
https://www.selleckchem.com/products/harpagoside.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/01142513072D

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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,175)
4600

>  <Formula> (2,175)
C20H24NO4+

>  <MolWeight> (2,175)
342.40886

>  <Cat> (2,175)
S9172

>  <Name> (2,175)
Phellodendrine

>  <Target> (2,175)
Immunology & Inflammation related

>  <Form> (2,175)
free base

>  <CAS> (2,175)
6873-13-8

>  <URL> (2,175)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
 10  2  2  0  0  0  0
  3  2  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,176)
4601

>  <Formula> (2,176)
C21H26O10

>  <MolWeight> (2,176)
438.42514

>  <Cat> (2,176)
S9173

>  <Name> (2,176)
Sec-O-Glucosylhamaudol

>  <Synonyms> (2,176)
Hamaudol 3-glucoside

>  <Target> (2,176)
Others

>  <Form> (2,176)
free base

>  <CAS> (2,176)
80681-44-3

>  <URL> (2,176)
https://www.selleckchem.com/products/sec-o-glucosylhamaudol.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/01142513072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2123    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,177)
4602

>  <Formula> (2,177)
C11H6O4

>  <MolWeight> (2,177)
202.16294

>  <Cat> (2,177)
S9174

>  <Name> (2,177)
Xanthotoxol

>  <Synonyms> (2,177)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (2,177)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (2,177)
free base

>  <CAS> (2,177)
2009-24-7

>  <URL> (2,177)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/01142513072D

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   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,178)
4604

>  <Formula> (2,178)
C17H24N2O5S

>  <MolWeight> (2,178)
368.44786

>  <Cat> (2,178)
S9178

>  <Name> (2,178)
Sinapine thiocyanate

>  <Target> (2,178)
Others

>  <Form> (2,178)
free base

>  <CAS> (2,178)
7431-77-8

>  <URL> (2,178)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9180 Tussilagone.cdx
csChFnd80/01142513072D

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    8.5145    4.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5145    6.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8922    4.2302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2989    3.9439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8922    6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0941    4.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,179)
4606

>  <Formula> (2,179)
C23H34O5

>  <MolWeight> (2,179)
390.51306

>  <Cat> (2,179)
S9180

>  <Name> (2,179)
Tussilagone

>  <Target> (2,179)
Immunology & Inflammation related

>  <Form> (2,179)
free base

>  <CAS> (2,179)
104012-37-5

>  <URL> (2,179)
https://www.selleckchem.com/products/tussilagone.html

$$$$
S9181 Periplocin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,180)
4607

>  <Formula> (2,180)
C36H56O13

>  <MolWeight> (2,180)
696.82204

>  <Cat> (2,180)
S9181

>  <Name> (2,180)
Periplocin

>  <Synonyms> (2,180)
Periplocoside

>  <Target> (2,180)
ATPase

>  <Form> (2,180)
free base

>  <CAS> (2,180)
13137-64-9

>  <URL> (2,180)
https://www.selleckchem.com/products/periplocin.html

$$$$
S9183 Ruscogenin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,181)
4609

>  <Formula> (2,181)
C27H42O4

>  <MolWeight> (2,181)
430.61998

>  <Cat> (2,181)
S9183

>  <Name> (2,181)
Ruscogenin

>  <Target> (2,181)
Immunology & Inflammation related

>  <Form> (2,181)
free base

>  <CAS> (2,181)
472-11-7

>  <URL> (2,181)
https://www.selleckchem.com/products/ruscogenin.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/01142513072D

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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5  7  1  1  0  0  0
  3 18  1  1  0  0  0
  1 19  1  1  0  0  0
  4 20  1  6  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
4610

>  <Formula> (2,182)
C34H44O19

>  <MolWeight> (2,182)
756.70176

>  <Cat> (2,182)
S9184

>  <Name> (2,182)
Forsythoside B

>  <Target> (2,182)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (2,182)
free base

>  <CAS> (2,182)
81525-13-5

>  <URL> (2,182)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
4611

>  <Formula> (2,183)
C21H18ClNO4

>  <MolWeight> (2,183)
383.82492

>  <Cat> (2,183)
S9185

>  <Name> (2,183)
Nitidine Chloride

>  <Target> (2,183)
Anti-infection

>  <Form> (2,183)
free base

>  <CAS> (2,183)
13063-04-2

>  <URL> (2,183)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    1.2649    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
4613

>  <Formula> (2,184)
C20H24ClNO4

>  <MolWeight> (2,184)
377.86186

>  <Cat> (2,184)
S9188

>  <Name> (2,184)
Magnoflorine chloride

>  <Synonyms> (2,184)
Escholine chloride, Thalictrine chloride, Corytuberine methochloride

>  <Target> (2,184)
Others

>  <Form> (2,184)
free base

>  <CAS> (2,184)
6681-18-1

>  <URL> (2,184)
https://www.selleckchem.com/products/magnoflorinechloride.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/01142513072D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
4615

>  <Formula> (2,185)
C27H30O15

>  <MolWeight> (2,185)
594.5181

>  <Cat> (2,185)
S9190

>  <Name> (2,185)
Oroxin B

>  <Synonyms> (2,185)
Hypocretin-2

>  <Target> (2,185)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (2,185)
free base

>  <CAS> (2,185)
114482-86-9

>  <URL> (2,185)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9192 Vitexin.cdx
csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,186)
4616

>  <Formula> (2,186)
C21H20O10

>  <MolWeight> (2,186)
432.3775

>  <Cat> (2,186)
S9192

>  <Name> (2,186)
Vitexin

>  <Synonyms> (2,186)
Apigenin-8-C-glucoside

>  <Target> (2,186)
Others

>  <Form> (2,186)
free base

>  <CAS> (2,186)
3681-93-4

>  <URL> (2,186)
https://www.selleckchem.com/products/vitexin.html

$$$$
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csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,187)
4620

>  <Formula> (2,187)
C50H80N8O17

>  <MolWeight> (2,187)
1065.2136

>  <Cat> (2,187)
S9200

>  <Name> (2,187)
Pneumocandin B0

>  <Synonyms> (2,187)
L-688786

>  <Target> (2,187)
Fungal

>  <Form> (2,187)
free base

>  <CAS> (2,187)
135575-42-7

>  <URL> (2,187)
https://www.selleckchem.com/products/pneumocandin-b0.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,188)
4621

>  <Formula> (2,188)
C16H12O5

>  <MolWeight> (2,188)
284.26348

>  <Cat> (2,188)
S9204

>  <Name> (2,188)
Oroxylin A

>  <Synonyms> (2,188)
6-Methoxybaicalein

>  <Target> (2,188)
Immunology & Inflammation related

>  <Form> (2,188)
free base

>  <CAS> (2,188)
480-11-5

>  <URL> (2,188)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9217 Complanatuside.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,189)
4626

>  <Formula> (2,189)
C28H32O16

>  <MolWeight> (2,189)
624.54408

>  <Cat> (2,189)
S9217

>  <Name> (2,189)
Complanatuside

>  <Target> (2,189)
Others

>  <Form> (2,189)
free base

>  <CAS> (2,189)
116183-66-5

>  <URL> (2,189)
https://www.selleckchem.com/products/complanatuside.html

$$$$
S9218 Phytolaccagenin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,190)
4627

>  <Formula> (2,190)
C31H48O7

>  <MolWeight> (2,190)
532.70862

>  <Cat> (2,190)
S9218

>  <Name> (2,190)
Phytolaccagenin

>  <Target> (2,190)
Others

>  <Form> (2,190)
free base

>  <CAS> (2,190)
1802-12-6

>  <URL> (2,190)
https://www.selleckchem.com/products/phytolaccagenin.html

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.7605    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7605    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,191)
4629

>  <Formula> (2,191)
C19H18ClNO4

>  <MolWeight> (2,191)
359.80352

>  <Cat> (2,191)
S9220

>  <Name> (2,191)
Stylopine hydrochloride

>  <Synonyms> (2,191)
Tetrahydrocoptisine hydrochloride, Coptisine hydrochloride

>  <Target> (2,191)
Immunology & Inflammation related

>  <Form> (2,191)
free base

>  <CAS> (2,191)
96087-21-7

>  <URL> (2,191)
https://www.selleckchem.com/products/stylopine-hydrochloride.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,192)
4630

>  <Formula> (2,192)
C10H10O3

>  <MolWeight> (2,192)
178.1846

>  <Cat> (2,192)
S9221

>  <Name> (2,192)
Ferulaldehyde

>  <Synonyms> (2,192)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (2,192)
Heme Oxygenase

>  <Form> (2,192)
free base

>  <CAS> (2,192)
458-36-6

>  <URL> (2,192)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/01142513072D

 65 69  0  0  0  0  0  0  0  0999 V2000
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   18.9443   10.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.1612   12.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9448   13.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7300   12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    6.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
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 41  7  1  0  0  0  0
 21 24  2  0  0  0  0
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 13 14  1  0  0  0  0
  4 57  1  1  0  0  0
  4  5  1  0  0  0  0
  1 58  1  1  0  0  0
 25 29  1  0  0  0  0
  2 59  1  1  0  0  0
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M  END
>  <Mol_ID> (2,193)
4631

>  <Formula> (2,193)
C42H60K2O16

>  <MolWeight> (2,193)
899.1128

>  <Cat> (2,193)
S9222

>  <Name> (2,193)
Dipotassium glycyrrhizinate

>  <Synonyms> (2,193)
Neubormitin

>  <Target> (2,193)
Immunology & Inflammation related

>  <Form> (2,193)
free base

>  <CAS> (2,193)
68797-35-3

>  <URL> (2,193)
https://www.selleckchem.com/products/dipotassium-glycyrrhizinate.html

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/01142513072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119   10.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
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  3  8  1  0  0  0  0
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  4 17  1  1  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
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 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
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 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
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 26 27  2  0  0  0  0
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 29 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,194)
4633

>  <Formula> (2,194)
C28H36O10

>  <MolWeight> (2,194)
532.57944

>  <Cat> (2,194)
S9224

>  <Name> (2,194)
Dehydroandrographolide Succinate

>  <Target> (2,194)
Antiviral,Bacterial

>  <Form> (2,194)
free base

>  <CAS> (2,194)
786593-06-4

>  <URL> (2,194)
https://www.selleckchem.com/products/dehydroandrographolide-succinate.html

$$$$

csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7688    8.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    7.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    7.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    7.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 13 20  2  0  0  0  0
  3 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,195)
4634

>  <Formula> (2,195)
C16H11N3O2

>  <MolWeight> (2,195)
277.27744

>  <Cat> (2,195)
S2009

>  <Name> (2,195)
Indirubin-3'-monoxime

>  <Synonyms> (2,195)
Indirubin-3'-oxime

>  <Target> (2,195)
CDK

>  <Form> (2,195)
Free Base

>  <CAS> (2,195)
160807-49-8

>  <URL> (2,195)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.6324    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0942    7.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9171    8.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3095    8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,196)
4635

>  <Formula> (2,196)
C20H20N4O3S

>  <MolWeight> (2,196)
396.4628

>  <Cat> (2,196)
S2039

>  <Name> (2,196)
IRAK inhibitor 6

>  <Synonyms> (2,196)
N/A

>  <Target> (2,196)
IRAK

>  <Form> (2,196)
Free Base

>  <CAS> (2,196)
1042672-97-8

>  <URL> (2,196)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9225 Santalol.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,197)
4636

>  <Formula> (2,197)
C15H24O

>  <MolWeight> (2,197)
220.35046

>  <Cat> (2,197)
S9225

>  <Name> (2,197)
Santalol

>  <Target> (2,197)
Immunology & Inflammation related

>  <Form> (2,197)
free base

>  <CAS> (2,197)
11031-45-1

>  <URL> (2,197)
https://www.selleckchem.com/products/santalol.html

$$$$
S9226 Steviolbioside.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,198)
4637

>  <Formula> (2,198)
C32H50O13

>  <MolWeight> (2,198)
642.7316

>  <Cat> (2,198)
S9226

>  <Name> (2,198)
Steviolbioside

>  <Synonyms> (2,198)
CCRIS-6025

>  <Target> (2,198)
Bacterial

>  <Form> (2,198)
free base

>  <CAS> (2,198)
41093-60-1

>  <URL> (2,198)
https://www.selleckchem.com/products/steviolbioside.html

$$$$
S9227 Sinensetin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,199)
4638

>  <Formula> (2,199)
C20H20O7

>  <MolWeight> (2,199)
372.3686

>  <Cat> (2,199)
S9227

>  <Name> (2,199)
Sinensetin

>  <Synonyms> (2,199)
Pedalitin Permethyl ether

>  <Target> (2,199)
Others

>  <Form> (2,199)
free base

>  <CAS> (2,199)
2306-27-6

>  <URL> (2,199)
https://www.selleckchem.com/products/sinensetin.html

$$$$
S9228 Schisandrin C.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,200)
4639

>  <Formula> (2,200)
C22H24O6

>  <MolWeight> (2,200)
384.42236

>  <Cat> (2,200)
S9228

>  <Name> (2,200)
Schisandrin C

>  <Target> (2,200)
Immunology & Inflammation related

>  <Form> (2,200)
free base

>  <CAS> (2,200)
61301-33-5

>  <URL> (2,200)
https://www.selleckchem.com/products/schisandrin-c.html

$$$$
S9229 Linderane.cdx
csChFnd80/01142513072D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,201)
4640

>  <Formula> (2,201)
C15H16O4

>  <MolWeight> (2,201)
260.28514

>  <Cat> (2,201)
S9229

>  <Name> (2,201)
Linderane

>  <Target> (2,201)
PDE

>  <CAS> (2,201)
13476-25-0

>  <URL> (2,201)
https://www.selleckchem.com/products/linderane.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/01142513072D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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 26 27  1  6  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 21  8  1  6  0  0  0
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M  END
>  <Mol_ID> (2,202)
4644

>  <Formula> (2,202)
C26H28O14

>  <MolWeight> (2,202)
564.49212

>  <Cat> (2,202)
S9234

>  <Name> (2,202)
Schaftoside

>  <Target> (2,202)
Lipase,MyD88,TLR

>  <CAS> (2,202)
51938-32-0

>  <URL> (2,202)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9236 ¦Á-Cyperone.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6569    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8731    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8731    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
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 11  5  2  0  0  0  0
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 13  7  2  0  0  0  0
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 12  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,203)
4645

>  <Formula> (2,203)
C15H22O

>  <MolWeight> (2,203)
218.33458

>  <Cat> (2,203)
S9236

>  <Name> (2,203)
¦Á-Cyperone

>  <Target> (2,203)
COX,Interleukins

>  <Form> (2,203)
free base

>  <CAS> (2,203)
473-08-5

>  <URL> (2,203)
https://www.selleckchem.com/products/alpha-cyperone.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,204)
4648

>  <Formula> (2,204)
C11H10O5

>  <MolWeight> (2,204)
222.1941

>  <Cat> (2,204)
S9240

>  <Name> (2,204)
Isofraxidin

>  <Synonyms> (2,204)
6,8-Dimethoxyumbelliferone

>  <Target> (2,204)
Immunology & Inflammation related

>  <Form> (2,204)
free base

>  <CAS> (2,204)
486-21-5

>  <URL> (2,204)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9241 Polygalaxanthone III.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,205)
4649

>  <Formula> (2,205)
C25H28O15

>  <MolWeight> (2,205)
568.48082

>  <Cat> (2,205)
S9241

>  <Name> (2,205)
Polygalaxanthone III

>  <Target> (2,205)
P450 (e.g. CYP17)

>  <Form> (2,205)
free base

>  <CAS> (2,205)
162857-78-5

>  <URL> (2,205)
https://www.selleckchem.com/products/polygalaxanthone-iii.html

$$$$
S9242 Narirutin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,206)
4650

>  <Formula> (2,206)
C27H32O14

>  <MolWeight> (2,206)
580.53458

>  <Cat> (2,206)
S9242

>  <Name> (2,206)
Narirutin

>  <Synonyms> (2,206)
Naringenin-7-O-rutinoside, Isonaringin

>  <Target> (2,206)
Immunology & Inflammation related

>  <Form> (2,206)
free base

>  <CAS> (2,206)
14259-46-2

>  <URL> (2,206)
https://www.selleckchem.com/products/narirutin.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,207)
4651

>  <Formula> (2,207)
C16H16O6

>  <MolWeight> (2,207)
304.29464

>  <Cat> (2,207)
S9243

>  <Name> (2,207)
Protosappanin B

>  <Synonyms> (2,207)
FT-0689654, Q-100961

>  <Target> (2,207)
Immunology & Inflammation related

>  <CAS> (2,207)
102036-29-3

>  <URL> (2,207)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,208)
4652

>  <Formula> (2,208)
C20H24ClNO4

>  <MolWeight> (2,208)
377.86186

>  <Cat> (2,208)
S9245

>  <Name> (2,208)
Phellodendrine chloride

>  <Target> (2,208)
Immunology & Inflammation related

>  <Form> (2,208)
free base

>  <CAS> (2,208)
104112-82-5

>  <URL> (2,208)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$
S9248 Homoorientin.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,209)
4653

>  <Formula> (2,209)
C21H20O11

>  <MolWeight> (2,209)
448.3769

>  <Cat> (2,209)
S9248

>  <Name> (2,209)
Homoorientin

>  <Synonyms> (2,209)
Isoorientin, Luteolin-6-C-glucoside

>  <Target> (2,209)
Immunology & Inflammation related

>  <CAS> (2,209)
4261-42-1

>  <URL> (2,209)
https://www.selleckchem.com/products/homoorientin.html

$$$$
S9252 Corydaline.cdx
csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1 28  1  1  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
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  9 14  2  0  0  0  0
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 13 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,210)
4657

>  <Formula> (2,210)
C22H27NO4

>  <MolWeight> (2,210)
369.45408

>  <Cat> (2,210)
S9252

>  <Name> (2,210)
Corydaline

>  <Target> (2,210)
AChR

>  <Form> (2,210)
free base

>  <CAS> (2,210)
518-69-4

>  <URL> (2,210)
https://www.selleckchem.com/products/corydaline.html

$$$$
S9254 Skimmin.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.5090    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  6 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 13 11  1  6  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
4659

>  <Formula> (2,211)
C15H16O8

>  <MolWeight> (2,211)
324.28274

>  <Cat> (2,211)
S9254

>  <Name> (2,211)
Skimmin

>  <Target> (2,211)
Immunology & Inflammation related

>  <Form> (2,211)
free base

>  <CAS> (2,211)
93-39-0

>  <URL> (2,211)
https://www.selleckchem.com/products/skimmin.html

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/01142513072D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,212)
4663

>  <Formula> (2,212)
C27H22O12

>  <MolWeight> (2,212)
538.45638

>  <Cat> (2,212)
S9259

>  <Name> (2,212)
Lithospermic acid

>  <Target> (2,212)
Others

>  <Form> (2,212)
free base

>  <CAS> (2,212)
28831-65-4

>  <URL> (2,212)
https://www.selleckchem.com/products/lithospermic-acid.html

$$$$
S9260 Nodakenin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,213)
4664

>  <Formula> (2,213)
C20H24O9

>  <MolWeight> (2,213)
408.39916

>  <Cat> (2,213)
S9260

>  <Name> (2,213)
Nodakenin

>  <Synonyms> (2,213)
(+)-Marmesinin

>  <Target> (2,213)
AChR

>  <Form> (2,213)
free base

>  <CAS> (2,213)
495-31-8

>  <URL> (2,213)
https://www.selleckchem.com/products/nodakenin.html

$$$$
S9272 Koumine.cdx
csChFnd80/01142513072D

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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,214)
4669

>  <Formula> (2,214)
C20H22N2O

>  <MolWeight> (2,214)
306.40148

>  <Cat> (2,214)
S9272

>  <Name> (2,214)
Koumine

>  <Target> (2,214)
Immunology & Inflammation related

>  <Form> (2,214)
free base

>  <CAS> (2,214)
1358-76-5

>  <URL> (2,214)
https://www.selleckchem.com/products/koumine.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
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 10 11  1  0  0  0  0
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 16 12  1  0  0  0  0
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 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,215)
4672

>  <Formula> (2,215)
C19H21N3O2S

>  <MolWeight> (2,215)
355.45394

>  <Cat> (2,215)
S2070

>  <Name> (2,215)
ISCK03

>  <Synonyms> (2,215)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (2,215)
c-Kit

>  <Form> (2,215)
Free Base

>  <CAS> (2,215)
945526-43-2

>  <URL> (2,215)
http://www.selleck.cn/products/isck03.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,216)
4676

>  <Formula> (2,216)
C20H18O5

>  <MolWeight> (2,216)
338.35392

>  <Cat> (2,216)
S9280

>  <Name> (2,216)
Demethoxycurcumin

>  <Target> (2,216)
Immunology & Inflammation related

>  <Form> (2,216)
free base

>  <CAS> (2,216)
22608-11-3

>  <URL> (2,216)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9281 Peimine.cdx
csChFnd80/01142513072D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.8370    4.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,217)
4677

>  <Formula> (2,217)
C27H45NO3

>  <MolWeight> (2,217)
431.6511

>  <Cat> (2,217)
S9281

>  <Name> (2,217)
Peimine

>  <Synonyms> (2,217)
Verticine, Wanpeinine A

>  <Target> (2,217)
Immunology & Inflammation related

>  <Form> (2,217)
free base

>  <CAS> (2,217)
23496-41-5

>  <URL> (2,217)
https://www.selleckchem.com/products/peimine.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,218)
4678

>  <Formula> (2,218)
C25H24O12

>  <MolWeight> (2,218)
516.45086

>  <Cat> (2,218)
S9282

>  <Name> (2,218)
Isochlorogenic acid A

>  <Synonyms> (2,218)
3,5-dicaffeoylquinic acid

>  <Target> (2,218)
Others

>  <Form> (2,218)
free base

>  <CAS> (2,218)
2450-53-5

>  <URL> (2,218)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9284 Aloesin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,219)
4680

>  <Formula> (2,219)
C19H22O9

>  <MolWeight> (2,219)
394.37258

>  <Cat> (2,219)
S9284

>  <Name> (2,219)
Aloesin

>  <Synonyms> (2,219)
Aloe resin B

>  <Target> (2,219)
Tyrosinase

>  <Form> (2,219)
free base

>  <CAS> (2,219)
30861-27-9

>  <URL> (2,219)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9285 Fargesin.cdx
csChFnd80/01142513072D

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  3  8  1  1  0  0  0
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 12  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,220)
4681

>  <Formula> (2,220)
C21H22O6

>  <MolWeight> (2,220)
370.39578

>  <Cat> (2,220)
S9285

>  <Name> (2,220)
Fargesin

>  <Target> (2,220)
Adrenergic Receptor

>  <Form> (2,220)
free base

>  <CAS> (2,220)
31008-19-2

>  <URL> (2,220)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9287 Genkwanin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,221)
4683

>  <Formula> (2,221)
C16H12O5

>  <MolWeight> (2,221)
284.26348

>  <Cat> (2,221)
S9287

>  <Name> (2,221)
Genkwanin

>  <Synonyms> (2,221)
Apigenin 7-methyl ether

>  <Target> (2,221)
Immunology & Inflammation related

>  <Form> (2,221)
free base

>  <CAS> (2,221)
437-64-9

>  <URL> (2,221)
https://www.selleckchem.com/products/genkwanin.html

$$$$
S9288 Casticin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,222)
4684

>  <Formula> (2,222)
C19H18O8

>  <MolWeight> (2,222)
374.34142

>  <Cat> (2,222)
S9288

>  <Name> (2,222)
Casticin

>  <Synonyms> (2,222)
Vitexicarpin

>  <Target> (2,222)
Immunology & Inflammation related

>  <Form> (2,222)
free base

>  <CAS> (2,222)
479-91-4

>  <URL> (2,222)
https://www.selleckchem.com/products/casticin.html

$$$$
S9289 Astragalin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,223)
4685

>  <Formula> (2,223)
C21H20O11

>  <MolWeight> (2,223)
448.3769

>  <Cat> (2,223)
S9289

>  <Name> (2,223)
Astragalin

>  <Synonyms> (2,223)
kaempferol-3-glucoside, Kaempferol 3-O-glucoside, Kaempferol 3-D-glucoside

>  <Target> (2,223)
Immunology & Inflammation related

>  <Form> (2,223)
free base

>  <CAS> (2,223)
480-10-4

>  <URL> (2,223)
https://www.selleckchem.com/products/astragalin.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (2,224)
4686

>  <Formula> (2,224)
C13H10O5

>  <MolWeight> (2,224)
246.2155

>  <Cat> (2,224)
S9291

>  <Name> (2,224)
Isopimpinellin

>  <Synonyms> (2,224)
5,8-Dimethoxypsoralen

>  <Target> (2,224)
Others

>  <Form> (2,224)
free base

>  <CAS> (2,224)
482-27-9

>  <URL> (2,224)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9292 Dictamnine.cdx
csChFnd80/01142513072D

 15 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,225)
4687

>  <Formula> (2,225)
C12H9NO2

>  <MolWeight> (2,225)
199.20536

>  <Cat> (2,225)
S9292

>  <Name> (2,225)
Dictamnine

>  <Target> (2,225)
Bacterial

>  <Form> (2,225)
free base

>  <CAS> (2,225)
484-29-7

>  <URL> (2,225)
https://www.selleckchem.com/products/dictamnine.html

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,226)
4688

>  <Formula> (2,226)
C21H22O9

>  <MolWeight> (2,226)
418.39398

>  <Cat> (2,226)
S9293

>  <Name> (2,226)
Isoliquiritin

>  <Synonyms> (2,226)
Neoisoliquritin

>  <Target> (2,226)
Immunology & Inflammation related

>  <CAS> (2,226)
5041-81-6

>  <URL> (2,226)
https://www.selleckchem.com/products/isoliquiritin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/01142513072D

 28 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,227)
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>  <Name> (2,227)
Gelsemine

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GlyR

>  <Form> (2,227)
free base

>  <CAS> (2,227)
509-15-9

>  <URL> (2,227)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9295 Dauricine.cdx
csChFnd80/01142513072D

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C38H44N2O6

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>  <Name> (2,228)
Dauricine

>  <Target> (2,228)
NF-¦ÊB

>  <Form> (2,228)
free base

>  <CAS> (2,228)
524-17-4

>  <URL> (2,228)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9297 Kirenol.cdx
csChFnd80/01142513072D

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>  <Formula> (2,229)
C20H34O4

>  <MolWeight> (2,229)
338.48156

>  <Cat> (2,229)
S9297

>  <Name> (2,229)
Kirenol

>  <Target> (2,229)
Immunology & Inflammation related

>  <Form> (2,229)
free base

>  <CAS> (2,229)
52659-56-0

>  <URL> (2,229)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9298 Corylin.cdx
csChFnd80/01142513072D

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>  <Formula> (2,230)
C20H16O4

>  <MolWeight> (2,230)
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>  <Cat> (2,230)
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>  <Name> (2,230)
Corylin

>  <Target> (2,230)
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>  <Form> (2,230)
free base

>  <CAS> (2,230)
53947-92-5

>  <URL> (2,230)
https://www.selleckchem.com/products/corylin.html

$$$$
S9301 Verbenalin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,231)
4694

>  <Formula> (2,231)
C17H24O10

>  <MolWeight> (2,231)
388.36646

>  <Cat> (2,231)
S9301

>  <Name> (2,231)
Verbenalin

>  <Synonyms> (2,231)
Verbenalol ¦Â-D-glucopyranoside, Verbenalol glucoside, Cornin

>  <Target> (2,231)
Others

>  <Form> (2,231)
free base

>  <CAS> (2,231)
548-37-8

>  <URL> (2,231)
https://www.selleckchem.com/products/verbenalin.html

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,232)
4695

>  <Formula> (2,232)
C39H62O13

>  <MolWeight> (2,232)
738.90178

>  <Cat> (2,232)
S9302

>  <Name> (2,232)
Polyphyllin VI

>  <Target> (2,232)
Pyroptosis

>  <Form> (2,232)
free base

>  <CAS> (2,232)
55916-51-3

>  <URL> (2,232)
https://www.selleckchem.com/products/polyphyllin-vi.html

$$$$
S9303 Saikosaponin B2.cdx
csChFnd80/01142513072D

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 11 12  1  0  0  0  0
 51 52  1  0  0  0  0
 19 53  1  6  0  0  0
 32 54  1  6  0  0  0
 54 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 57 56  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
>  <Mol_ID> (2,233)
4696

>  <Formula> (2,233)
C42H68O13

>  <MolWeight> (2,233)
780.98152

>  <Cat> (2,233)
S9303

>  <Name> (2,233)
Saikosaponin B2

>  <Target> (2,233)
Antiviral

>  <Form> (2,233)
free base

>  <CAS> (2,233)
58316-41-9

>  <URL> (2,233)
https://www.selleckchem.com/products/saikosaponin-b2.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.2192    3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5240    1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    3.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0258    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    5.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8130    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    6.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (2,234)
4698

>  <Formula> (2,234)
C15H20O3

>  <MolWeight> (2,234)
248.3175

>  <Cat> (2,234)
S9309

>  <Name> (2,234)
Micheliolide

>  <Target> (2,234)
Immunology & Inflammation related

>  <Form> (2,234)
free base

>  <CAS> (2,234)
68370-47-8

>  <URL> (2,234)
https://www.selleckchem.com/products/micheliolide.html

$$$$
S9311 Germacrone.cdx
csChFnd80/01142513072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
4700

>  <Formula> (2,235)
C15H22O

>  <MolWeight> (2,235)
218.33458

>  <Cat> (2,235)
S9311

>  <Name> (2,235)
Germacrone

>  <Target> (2,235)
Immunology & Inflammation related

>  <Form> (2,235)
free base

>  <CAS> (2,235)
6902-91-6

>  <URL> (2,235)
https://www.selleckchem.com/products/germacrone.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   10.0083    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
4701

>  <Formula> (2,236)
C21H21ClO11

>  <MolWeight> (2,236)
484.83784

>  <Cat> (2,236)
S9312

>  <Name> (2,236)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (2,236)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (2,236)
Others

>  <Form> (2,236)
free base

>  <CAS> (2,236)
7084-24-4

>  <URL> (2,236)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8410    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6294    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  1  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
4702

>  <Formula> (2,237)
C15H20O3

>  <MolWeight> (2,237)
248.3175

>  <Cat> (2,237)
S9313

>  <Name> (2,237)
Atractylenolide III

>  <Target> (2,237)
Immunology & Inflammation related

>  <Form> (2,237)
free base

>  <CAS> (2,237)
73030-71-4

>  <URL> (2,237)
https://www.selleckchem.com/products/atractylenolide-iii.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
4703

>  <Formula> (2,238)
C15H20O2

>  <MolWeight> (2,238)
232.3181

>  <Cat> (2,238)
S9314

>  <Name> (2,238)
Atractylenolide II

>  <Synonyms> (2,238)
Asterolide, 2-Atractylenolide

>  <Target> (2,238)
Others

>  <Form> (2,238)
free base

>  <CAS> (2,238)
73069-14-4

>  <URL> (2,238)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,239)
4704

>  <Formula> (2,239)
C21H22O7

>  <MolWeight> (2,239)
386.39518

>  <Cat> (2,239)
S9315

>  <Name> (2,239)
Praeruptorin A

>  <Target> (2,239)
Akt,Calcium Channel,p38 MAPK

>  <Form> (2,239)
free base

>  <CAS> (2,239)
73069-25-7

>  <URL> (2,239)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9317 Forsythoside A.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,240)
4705

>  <Formula> (2,240)
C29H36O15

>  <MolWeight> (2,240)
624.58714

>  <Cat> (2,240)
S9317

>  <Name> (2,240)
Forsythoside A

>  <Target> (2,240)
Immunology & Inflammation related

>  <Form> (2,240)
free base

>  <CAS> (2,240)
79916-77-1

>  <URL> (2,240)
https://www.selleckchem.com/products/forsythoside-a.html

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,241)
4706

>  <Formula> (2,241)
C36H62O9

>  <MolWeight> (2,241)
638.87208

>  <Cat> (2,241)
S9318

>  <Name> (2,241)
(20R)-Ginsenoside Rh1

>  <Target> (2,241)
Immunology & Inflammation related

>  <Form> (2,241)
free base

>  <CAS> (2,241)
80952-71-2

>  <URL> (2,241)
https://www.selleckchem.com/products/20r-ginsenoside-rh1.html

$$$$
S9324 Alnustone.cdx
csChFnd80/01142513072D

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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
4711

>  <Formula> (2,242)
C19H18O

>  <MolWeight> (2,242)
262.34562

>  <Cat> (2,242)
S9324

>  <Name> (2,242)
Alnustone

>  <Target> (2,242)
Immunology & Inflammation related

>  <Form> (2,242)
free base

>  <CAS> (2,242)
33457-62-4

>  <URL> (2,242)
https://www.selleckchem.com/products/alnustone.html

$$$$
S9327 Carboprost.cdx
csChFnd80/01142513072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    9.6778    7.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3121    4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    6.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152    9.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  6  0  0  0
 11 15  1  1  0  0  0
 14 25  1  6  0  0  0
 12 26  1  6  0  0  0
 10  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,243)
4715

>  <Formula> (2,243)
C21H36O5

>  <MolWeight> (2,243)
368.50754

>  <Cat> (2,243)
S9327

>  <Name> (2,243)
Carboprost

>  <Target> (2,243)
Prostaglandin Receptor

>  <Form> (2,243)
free base

>  <CAS> (2,243)
35700-23-3

>  <URL> (2,243)
https://www.selleckchem.com/products/carboprost.html

$$$$
S9046 Berberine.cdx
csChFnd80/01142513072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
4717

>  <Formula> (2,244)
C20H18NO4+

>  <MolWeight> (2,244)
336.36122

>  <Cat> (2,244)
S9046

>  <Name> (2,244)
Berberine

>  <Synonyms> (2,244)
Umbellatine

>  <Target> (2,244)
Bacterial

>  <Form> (2,244)
free base

>  <CAS> (2,244)
2086-83-1

>  <URL> (2,244)
https://www.selleckchem.com/products/berberine.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/01142513072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2684    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9287    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1067    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7065    2.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
4718

>  <Formula> (2,245)
C14H22ClN3O5

>  <MolWeight> (2,245)
347.79458

>  <Cat> (2,245)
S9047

>  <Name> (2,245)
Leonurine Hydrochloride

>  <Synonyms> (2,245)
SCM-198 HCl

>  <Target> (2,245)
Others

>  <Form> (2,245)
free base

>  <CAS> (2,245)
24735-18-0

>  <URL> (2,245)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9038 Calycosin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2916    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 10 14  2  0  0  0  0
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 12 16  1  0  0  0  0
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 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,246)
4719

>  <Formula> (2,246)
C16H12O5

>  <MolWeight> (2,246)
284.26348

>  <Cat> (2,246)
S9038

>  <Name> (2,246)
Calycosin

>  <Synonyms> (2,246)
3'-Hydroxyformononetin

>  <Target> (2,246)
Immunology & Inflammation related

>  <Form> (2,246)
free base

>  <CAS> (2,246)
20575-57-9

>  <URL> (2,246)
https://www.selleckchem.com/products/calycosin.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.6299    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4130    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,247)
4720

>  <Formula> (2,247)
C30H48O4

>  <MolWeight> (2,247)
472.69972

>  <Cat> (2,247)
S9041

>  <Name> (2,247)
Corosolic acid

>  <Synonyms> (2,247)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (2,247)
NF-¦ÊB

>  <Form> (2,247)
free base

>  <CAS> (2,247)
4547-24-4

>  <URL> (2,247)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S9024 AKBA.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,248)
4721

>  <Formula> (2,248)
C32H48O5

>  <MolWeight> (2,248)
512.72052

>  <Cat> (2,248)
S9024

>  <Name> (2,248)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (2,248)
FA42758

>  <Target> (2,248)
Lipoxygenase

>  <CAS> (2,248)
67416-61-9

>  <URL> (2,248)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/01142513072D

 25 30  0  0  0  0  0  0  0  0999 V2000
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    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,249)
4722

>  <Formula> (2,249)
C20H14NO4+

>  <MolWeight> (2,249)
332.32946

>  <Cat> (2,249)
S9032

>  <Name> (2,249)
Sanguinarine

>  <Synonyms> (2,249)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (2,249)
Immunology & Inflammation related

>  <Form> (2,249)
free base

>  <CAS> (2,249)
2447-54-3

>  <URL> (2,249)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9035 Isovitexin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,250)
4723

>  <Formula> (2,250)
C21H20O10

>  <MolWeight> (2,250)
432.3775

>  <Cat> (2,250)
S9035

>  <Name> (2,250)
Isovitexin

>  <Synonyms> (2,250)
saponaretin, Apigenin-6-C-glucoside

>  <Target> (2,250)
Immunology & Inflammation related

>  <Form> (2,250)
free base

>  <CAS> (2,250)
29702-25-8

>  <URL> (2,250)
https://www.selleckchem.com/products/isovitexin.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,251)
4724

>  <Formula> (2,251)
C36H62O8

>  <MolWeight> (2,251)
622.87268

>  <Cat> (2,251)
S9036

>  <Name> (2,251)
(20R)Ginsenoside Rh2

>  <Synonyms> (2,251)
FG73845

>  <Target> (2,251)
Immunology & Inflammation related

>  <Form> (2,251)
free base

>  <CAS> (2,251)
112246-15-8

>  <URL> (2,251)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,252)
4725

>  <Formula> (2,252)
C16H10O7

>  <MolWeight> (2,252)
314.2464

>  <Cat> (2,252)
S9042

>  <Name> (2,252)
Wedelolactone

>  <Synonyms> (2,252)
FW73945

>  <Target> (2,252)
Caspase,I¦ÊB/IKK

>  <Form> (2,252)
free base

>  <CAS> (2,252)
524-12-9

>  <URL> (2,252)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/01142513072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15 14  1  0  0  0  0
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 13 20  1  6  0  0  0
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M  END
>  <Mol_ID> (2,253)
4726

>  <Formula> (2,253)
C20H28O4

>  <MolWeight> (2,253)
332.43392

>  <Cat> (2,253)
S9008

>  <Name> (2,253)
20-Deoxyingenol

>  <Target> (2,253)
Others

>  <Form> (2,253)
free base

>  <CAS> (2,253)
54706-99-9

>  <URL> (2,253)
https://www.selleckchem.com/products/20-deoxyingenol.html

$$$$
S9013 Paulownin.cdx
csChFnd80/01142513072D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,254)
4729

>  <Formula> (2,254)
C20H18O7

>  <MolWeight> (2,254)
370.35272

>  <Cat> (2,254)
S9013

>  <Name> (2,254)
Paulownin

>  <Target> (2,254)
Immunology & Inflammation related

>  <Form> (2,254)
free base

>  <CAS> (2,254)
13040-46-5

>  <URL> (2,254)
https://www.selleckchem.com/products/paulownin.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    2.4255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    7.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    7.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
4730

>  <Formula> (2,255)
C19H20O5

>  <MolWeight> (2,255)
328.3591

>  <Cat> (2,255)
S9017

>  <Name> (2,255)
Columbianadin

>  <Synonyms> (2,255)
Zosimin, 2-Butenoic acid

>  <Target> (2,255)
Calcium Channel

>  <Form> (2,255)
free base

>  <CAS> (2,255)
5058-13-9

>  <URL> (2,255)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
4731

>  <Formula> (2,256)
C21H20O11

>  <MolWeight> (2,256)
448.3769

>  <Cat> (2,256)
S9018

>  <Name> (2,256)
Luteoloside

>  <Synonyms> (2,256)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (2,256)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (2,256)
free base

>  <CAS> (2,256)
5373-11-5

>  <URL> (2,256)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9019 Quillaic acid.cdx
csChFnd80/01142513072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3247    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6994    6.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6392    5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    7.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    6.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    3.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284    4.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 24  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
  5 34  2  0  0  0  0
 15 35  1  6  0  0  0
  1 36  1  1  0  0  0
 29 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (2,257)
4732

>  <Formula> (2,257)
C30H46O5

>  <MolWeight> (2,257)
486.68324

>  <Cat> (2,257)
S9019

>  <Name> (2,257)
Quillaic acid

>  <Synonyms> (2,257)
FQ74391

>  <Target> (2,257)
Immunology & Inflammation related

>  <Form> (2,257)
free base

>  <CAS> (2,257)
631-01-6

>  <URL> (2,257)
https://www.selleckchem.com/products/quillaic-acid.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/01142513072D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    8.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2085    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6882    7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    8.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    6.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3419    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    8.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1017    9.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4610   10.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
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M  END
>  <Mol_ID> (2,258)
4733

>  <Formula> (2,258)
C42H72O13

>  <MolWeight> (2,258)
785.01328

>  <Cat> (2,258)
S9021

>  <Name> (2,258)
(20R)Ginsenoside Rg3

>  <Synonyms> (2,258)
OG15964

>  <Target> (2,258)
ROS

>  <Form> (2,258)
free base

>  <CAS> (2,258)
38243-03-7

>  <URL> (2,258)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,259)
4734

>  <Formula> (2,259)
C42H72O13

>  <MolWeight> (2,259)
785.01328

>  <Cat> (2,259)
S9022

>  <Name> (2,259)
20S-Ginsenoside Rg3

>  <Synonyms> (2,259)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (2,259)
Immunology & Inflammation related

>  <Form> (2,259)
free base

>  <CAS> (2,259)
14197-60-5

>  <URL> (2,259)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,260)
4735

>  <Formula> (2,260)
C30H48O4

>  <MolWeight> (2,260)
472.69972

>  <Cat> (2,260)
S9040

>  <Name> (2,260)
Maslinic acid

>  <Synonyms> (2,260)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (2,260)
NF-¦ÊB

>  <Form> (2,260)
free base

>  <CAS> (2,260)
4373-41-5

>  <URL> (2,260)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/01142513072D

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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,261)
4738

>  <Formula> (2,261)
C18H16O5

>  <MolWeight> (2,261)
312.31664

>  <Cat> (2,261)
S9328

>  <Name> (2,261)
5,6,7-Trimethoxyflavone

>  <Synonyms> (2,261)
Baicalein Trimethyl Ether

>  <Target> (2,261)
Antiviral,Bacterial

>  <Form> (2,261)
free base

>  <CAS> (2,261)
973-67-1

>  <URL> (2,261)
https://www.selleckchem.com/products/trimethoxyflavone.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,262)
4740

>  <Formula> (2,262)
C11H12O4

>  <MolWeight> (2,262)
208.21058

>  <Cat> (2,262)
S9341

>  <Name> (2,262)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (2,262)
Caffeic acid dimethyl ether

>  <Target> (2,262)
Anti-infection

>  <Form> (2,262)
free base

>  <CAS> (2,262)
2316-26-9

>  <URL> (2,262)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/01142513072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,263)
4741

>  <Formula> (2,263)
C10H6O2

>  <MolWeight> (2,263)
158.15344

>  <Cat> (2,263)
S9342

>  <Name> (2,263)
1,4-Naphthoquinone

>  <Synonyms> (2,263)
¦Á-Naphthoquinone, para-naphthoquinone, P-Naphthoquinone

>  <Target> (2,263)
Anti-infection

>  <Form> (2,263)
free base

>  <CAS> (2,263)
130-15-4

>  <URL> (2,263)
https://www.selleckchem.com/products/1-4-naphthoquinone.html

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,264)
4744

>  <Formula> (2,264)
C15H8O4

>  <MolWeight> (2,264)
252.22162

>  <Cat> (2,264)
S9359

>  <Name> (2,264)
Anthraquinone-2-carboxylic Acid

>  <Target> (2,264)
Others

>  <Form> (2,264)
free base

>  <CAS> (2,264)
117-78-2

>  <URL> (2,264)
https://www.selleckchem.com/products/anthraquinone-2-carboxylic-acid.html

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,265)
4748

>  <Formula> (2,265)
C12H14O3

>  <MolWeight> (2,265)
206.23776

>  <Cat> (2,265)
S9377

>  <Name> (2,265)
Eugenyl acetate

>  <Target> (2,265)
Bacterial

>  <Form> (2,265)
free base

>  <CAS> (2,265)
93-28-7

>  <URL> (2,265)
https://www.selleckchem.com/products/eugenyl-acetate.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,266)
4752

>  <Formula> (2,266)
C15H22O5

>  <MolWeight> (2,266)
282.33218

>  <Cat> (2,266)
S9338

>  <Name> (2,266)
Octyl gallate

>  <Synonyms> (2,266)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (2,266)
Others

>  <Form> (2,266)
free base

>  <CAS> (2,266)
1034-01-1

>  <URL> (2,266)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/01142513072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,267)
4754

>  <Formula> (2,267)
C18H36O2

>  <MolWeight> (2,267)
284.47724

>  <Cat> (2,267)
S9372

>  <Name> (2,267)
Ethyl palmitate

>  <Synonyms> (2,267)
Ethyl hexadecanoate, Palmitic acid ethyl ester

>  <Target> (2,267)
Others

>  <Form> (2,267)
free base

>  <CAS> (2,267)
628-97-7

>  <URL> (2,267)
https://www.selleckchem.com/products/ethyl-palmitate.html

$$$$
GI254023X.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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 12 17  1  6  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,268)
4759

>  <Formula> (2,268)
C21H33N3O4

>  <MolWeight> (2,268)
391.50442

>  <Cat> (2,268)
S8660

>  <Name> (2,268)
GI254023X

>  <Synonyms> (2,268)
GI 4023, SRI028594

>  <Target> (2,268)
Immunology & Inflammation related

>  <Form> (2,268)
free base

>  <CAS> (2,268)
260264-93-5

>  <URL> (2,268)
http://selleckchem.com/products/gi254023x.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,269)
4761

>  <Formula> (2,269)
C20H21N3O2

>  <MolWeight> (2,269)
335.39964

>  <Cat> (2,269)
S8049

>  <Name> (2,269)
Tubastatin A

>  <Target> (2,269)
Apoptosis related,Autophagy,HDAC

>  <CAS> (2,269)
1252003-15-8

>  <URL> (2,269)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,270)
4762

>  <Formula> (2,270)
C24H29N5O3

>  <MolWeight> (2,270)
435.51876

>  <Cat> (2,270)
S8772

>  <Name> (2,270)
LY 3200882

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
TGF-beta/Smad

>  <Form> (2,270)
Free Base

>  <CAS> (2,270)
1898283-02-7

>  <URL> (2,270)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/01142513072D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,271)
4768

>  <Formula> (2,271)
C29H25N3O4S

>  <MolWeight> (2,271)
511.5915

>  <Cat> (2,271)
S8790

>  <Name> (2,271)
ML385

>  <Synonyms> (2,271)
N/A

>  <Target> (2,271)
Ferroptosis,Nrf2

>  <Form> (2,271)
Free Base

>  <CAS> (2,271)
846557-71-9

>  <URL> (2,271)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/01142513072D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,272)
4769

>  <Formula> (2,272)
C22H21F3N6O2

>  <MolWeight> (2,272)
458.4363496

>  <Cat> (2,272)
S8801

>  <Name> (2,272)
CC-90003

>  <Synonyms> (2,272)
N/A

>  <Target> (2,272)
ERK

>  <Form> (2,272)
Free Base

>  <CAS> (2,272)
1621999-82-3

>  <URL> (2,272)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,273)
4771

>  <Formula> (2,273)
C17H13ClN2O3

>  <MolWeight> (2,273)
328.74972

>  <Cat> (2,273)
S8813

>  <Name> (2,273)
LIT-927

>  <Synonyms> (2,273)
N/A

>  <Target> (2,273)
CXCR

>  <Form> (2,273)
Free Base

>  <CAS> (2,273)
2172879-52-4

>  <URL> (2,273)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,274)
4772

>  <Formula> (2,274)
C17H11NO7

>  <MolWeight> (2,274)
341.27174

>  <Cat> (2,274)
S9193

>  <Name> (2,274)
Aristolochic acid A

>  <Synonyms> (2,274)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (2,274)
AP-1,NF-¦ÊB

>  <Form> (2,274)
Free Base

>  <CAS> (2,274)
313-67-7

>  <URL> (2,274)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/01142513072D

 11 13  0  0  0  0  0  0  0  0999 V2000
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    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,275)
4777

>  <Formula> (2,275)
C10H15I

>  <MolWeight> (2,275)
262.13057

>  <Cat> (2,275)
S9371

>  <Name> (2,275)
1-Iodoadamantane

>  <Synonyms> (2,275)
Adamantyl iodide

>  <Target> (2,275)
Others

>  <Form> (2,275)
Free Base

>  <CAS> (2,275)
768-93-4

>  <URL> (2,275)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,276)
4778

>  <Formula> (2,276)
C12H22O11

>  <MolWeight> (2,276)
342.29648

>  <Cat> (2,276)
S9448

>  <Name> (2,276)
D-(+)-Turanose

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
Others

>  <Form> (2,276)
Free Base

>  <CAS> (2,276)
547-25-1

>  <URL> (2,276)
http://www.selleckchem.com/products/d-turanose.html

$$$$

csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,277)
4779

>  <Formula> (2,277)
C6H6N2O2

>  <MolWeight> (2,277)
138.12404

>  <Cat> (2,277)
S9449

>  <Name> (2,277)
Urocanic acid

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
Others

>  <Form> (2,277)
Free Base

>  <CAS> (2,277)
104-98-3

>  <URL> (2,277)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,278)
4790

>  <Formula> (2,278)
C15H21N5O3

>  <MolWeight> (2,278)
319.35894

>  <Cat> (2,278)
S9466

>  <Name> (2,278)
Methenamine Hippurate

>  <Synonyms> (2,278)
N/A

>  <Target> (2,278)
Bacterial

>  <Form> (2,278)
Hippurate

>  <CAS> (2,278)
5714-73-8

>  <URL> (2,278)
https://www.selleckchem.com/products/methenamine-hippurate.html

$$$$

csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    2.4334    1.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
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 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,279)
4794

>  <Formula> (2,279)
C12H21N5O3

>  <MolWeight> (2,279)
283.32684

>  <Cat> (2,279)
S9472

>  <Name> (2,279)
Oxtriphylline

>  <Synonyms> (2,279)
N/A

>  <Target> (2,279)
PDE Inhibitor, Adenosine receptor, & Histone deacetylase

>  <Form> (2,279)
Free Base

>  <CAS> (2,279)
4499-40-5

>  <URL> (2,279)
N/A

$$$$

csChFnd80/01142513072D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,280)
4795

>  <Formula> (2,280)
C31H42O17

>  <MolWeight> (2,280)
686.65498

>  <Cat> (2,280)
S9473

>  <Name> (2,280)
Nuzhenide

>  <Synonyms> (2,280)
Specnuezhenide

>  <Target> (2,280)
Others

>  <Form> (2,280)
Free Base

>  <CAS> (2,280)
39011-92-2

>  <URL> (2,280)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,281)
4796

>  <Formula> (2,281)
C17H26O11

>  <MolWeight> (2,281)
406.38174

>  <Cat> (2,281)
S9474

>  <Name> (2,281)
Acetylharpagide

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
Immunology & Inflammation related

>  <Form> (2,281)
Free Base

>  <CAS> (2,281)
6926-14-3

>  <URL> (2,281)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/01142513072D

 38 43  0  0  0  0  0  0  0  0999 V2000
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AChR

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Free Base

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98243-57-3

>  <URL> (2,282)
http://www.selleckchem.com/products/hupehenine.html

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Free Base

>  <CAS> (2,283)
125675-09-4

>  <URL> (2,283)
http://www.selleckchem.com/products/blinin.html

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>  <Cat> (2,284)
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Free Base

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59219-65-7

>  <URL> (2,284)
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S9487

>  <Name> (2,285)
Praeruptorin C

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
Others

>  <Form> (2,285)
Free Base

>  <CAS> (2,285)
72463-77-5

>  <URL> (2,285)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8545    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8527    4.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6387    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6387    7.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4230    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    7.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7056    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    6.3010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5553    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    7.0005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0652    4.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  2  1  0  0  0  0
  2 16  1  6  0  0  0
  3 17  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  3  0  0  0  0
  9 11  3  0  0  0  0
 13 10  1  0  0  0  0
 11 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 22 15  1  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 27  1  0  0  0  0
 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,286)
4806

>  <Formula> (2,286)
C20H28O8

>  <MolWeight> (2,286)
396.43152

>  <Cat> (2,286)
S9488

>  <Name> (2,286)
Lobetyolin

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
Immunology & Inflammation related

>  <Form> (2,286)
Free Base

>  <CAS> (2,286)
129277-38-9

>  <URL> (2,286)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/01142513072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,287)
4809

>  <Formula> (2,287)
C30H48O6

>  <MolWeight> (2,287)
504.69852

>  <Cat> (2,287)
S9502

>  <Name> (2,287)
Madecassic acid

>  <Synonyms> (2,287)
Brahmic acid

>  <Target> (2,287)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (2,287)
Free Base

>  <CAS> (2,287)
18449-41-7

>  <URL> (2,287)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,288)
4810

>  <Formula> (2,288)
C30H46O3

>  <MolWeight> (2,288)
454.68444

>  <Cat> (2,288)
S9505

>  <Name> (2,288)
Oleanonic Acid

>  <Synonyms> (2,288)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,288)
Others

>  <Form> (2,288)
Free Base

>  <CAS> (2,288)
17990-42-0

>  <URL> (2,288)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,289)
4811

>  <Formula> (2,289)
C8H11NO3

>  <MolWeight> (2,289)
169.17784

>  <Cat> (2,289)
S9507

>  <Name> (2,289)
(?)-Norepinephrine

>  <Synonyms> (2,289)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (2,289)
Adrenergic Receptor

>  <Form> (2,289)
Free Base

>  <CAS> (2,289)
51-41-2

>  <URL> (2,289)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/01142513072D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,290)
4815

>  <Formula> (2,290)
C44H64O24

>  <MolWeight> (2,290)
976.96456

>  <Cat> (2,290)
S9511

>  <Name> (2,290)
Crocin I

>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Others

>  <Form> (2,290)
Free Base

>  <CAS> (2,290)
94238-00-3

>  <URL> (2,290)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,291)
4816

>  <Formula> (2,291)
C30H48O5

>  <MolWeight> (2,291)
488.69912

>  <Cat> (2,291)
S9514

>  <Name> (2,291)
Rotundic acid

>  <Synonyms> (2,291)
Rutundic acid

>  <Target> (2,291)
Akt,mTOR,p38 MAPK

>  <Form> (2,291)
Free Base

>  <CAS> (2,291)
20137-37-5

>  <URL> (2,291)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,292)
4817

>  <Formula> (2,292)
C17H16O5

>  <MolWeight> (2,292)
300.30594

>  <Cat> (2,292)
S9552

>  <Name> (2,292)
Farrerol

>  <Synonyms> (2,292)
N/A

>  <Target> (2,292)
Others

>  <Form> (2,292)
Free Base

>  <CAS> (2,292)
24211-30-1

>  <URL> (2,292)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/01142513072D

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    4.9559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  6  0  0  0
 12  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
 10 11  1  0  0  0  0
 13 10  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
M  END
>  <Mol_ID> (2,293)
4818

>  <Formula> (2,293)
C15H22O2

>  <MolWeight> (2,293)
234.33398

>  <Cat> (2,293)
S9554

>  <Name> (2,293)
Bakkenolide A

>  <Synonyms> (2,293)
Fukinanolid

>  <Target> (2,293)
Others

>  <Form> (2,293)
Free Base

>  <CAS> (2,293)
19906-72-0

>  <URL> (2,293)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,294)
4820

>  <Formula> (2,294)
C17H24BrNO4

>  <MolWeight> (2,294)
386.28076

>  <Cat> (2,294)
S9560

>  <Name> (2,294)
Anisodamine Hydrobromide

>  <Synonyms> (2,294)
6-Hydroxyhyoscyamine

>  <Target> (2,294)
AChR,Adrenergic Receptor,Anti-infection,Immunology & Inflammation related

>  <Form> (2,294)
Hydrobromide

>  <CAS> (2,294)
55449-49-5

>  <URL> (2,294)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
4826

>  <Formula> (2,295)
C10H8O5

>  <MolWeight> (2,295)
208.16752

>  <Cat> (2,295)
S9503

>  <Name> (2,295)
Fraxetin

>  <Synonyms> (2,295)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (2,295)
Heme Oxygenase

>  <Form> (2,295)
free base

>  <CAS> (2,295)
574-84-5

>  <URL> (2,295)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/01142513072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,296)
4829

>  <Formula> (2,296)
C25H27N3O5

>  <MolWeight> (2,296)
449.49898

>  <Cat> (2,296)
S8760

>  <Name> (2,296)
Iberdomide (CC220)

>  <Synonyms> (2,296)
N/A

>  <Target> (2,296)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (2,296)
free base

>  <CAS> (2,296)
1323403-33-3

>  <URL> (2,296)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,297)
4831

>  <Formula> (2,297)
C14H21N5O2S

>  <MolWeight> (2,297)
323.41384

>  <Cat> (2,297)
S8765

>  <Name> (2,297)
Abrocitinib (PF-04965842)

>  <Synonyms> (2,297)
N/A

>  <Target> (2,297)
JAK

>  <Form> (2,297)
free base

>  <CAS> (2,297)
1622902-68-4

>  <URL> (2,297)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,298)
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AZD3229

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N/A

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c-Kit,PDGFR

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free base

>  <CAS> (2,298)
2248003-60-1

>  <URL> (2,298)
http://www.selleck.cn/products/azd3229.html

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csChFnd80/01142513072D

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4838

>  <Formula> (2,299)
C18H21F2N7O

>  <MolWeight> (2,299)
389.4024464

>  <Cat> (2,299)
S8804

>  <Name> (2,299)
Brepocitinib (PF-06700841)

>  <Synonyms> (2,299)
PF-841

>  <Target> (2,299)
JAK

>  <Form> (2,299)
Free Base

>  <CAS> (2,299)
1883299-62-4

>  <URL> (2,299)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,300)
4839

>  <Formula> (2,300)
C30H35N7O2

>  <MolWeight> (2,300)
525.6446

>  <Cat> (2,300)
S8817

>  <Name> (2,300)
Almonertinib (HS-10296)

>  <Synonyms> (2,300)
Aumolertinib, Ameile

>  <Target> (2,300)
EGFR

>  <Form> (2,300)
Free Base

>  <CAS> (2,300)
1899921-05-1

>  <URL> (2,300)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/01142513072D

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4840

>  <Formula> (2,301)
C22H21F4N3O4

>  <MolWeight> (2,301)
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>  <Cat> (2,301)
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>  <Name> (2,301)
GSK3179106

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
c-RET

>  <Form> (2,301)
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>  <CAS> (2,301)
1627856-64-7

>  <URL> (2,301)
http://www.selleck.cn/products/gsk3179106.html

$$$$

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,302)
4847

>  <Formula> (2,302)
C9H8O3

>  <MolWeight> (2,302)
164.15802

>  <Cat> (2,302)
S9564

>  <Name> (2,302)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Anti-infection

>  <Form> (2,302)
Free Base

>  <CAS> (2,302)
7400-08-0

>  <URL> (2,302)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/01142513072D

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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,303)
4849

>  <Formula> (2,303)
C19H18N4O3

>  <MolWeight> (2,303)
350.37122

>  <Cat> (2,303)
S8684

>  <Name> (2,303)
Selective JAK3 inhibitor 1

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
JAK

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
1443235-95-7

>  <URL> (2,303)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/01142513072D

 50 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,304)
4851

>  <Formula> (2,304)
C37H41N9O3S

>  <MolWeight> (2,304)
691.84494

>  <Cat> (2,304)
S8701

>  <Name> (2,304)
MK-8353 (SCH900353)

>  <Synonyms> (2,304)
N/A

>  <Target> (2,304)
ERK

>  <Form> (2,304)
Free Base

>  <CAS> (2,304)
1184173-73-6

>  <URL> (2,304)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,305)
4856

>  <Formula> (2,305)
C32H31N3O5S

>  <MolWeight> (2,305)
569.67064

>  <Cat> (2,305)
S8788

>  <Name> (2,305)
CH7057288

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
Trk receptor

>  <Form> (2,305)
Free Base

>  <CAS> (2,305)
2095616-82-1

>  <URL> (2,305)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/01142513072D

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2162982-11-6

>  <URL> (2,308)
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M  END
>  <Mol_ID> (2,310)
4874

>  <Formula> (2,310)
C36H48N4O10S

>  <MolWeight> (2,310)
728.85212

>  <Cat> (2,310)
S8871

>  <Name> (2,310)
Omadacycline tosylate

>  <Synonyms> (2,310)
PTK 0796 tosylate,Amadacycline tosylate

>  <Target> (2,310)
Antibiotics,Bacterial

>  <Form> (2,310)
tosylate

>  <CAS> (2,310)
1075240-43-5

>  <URL> (2,310)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,311)
4875

>  <Formula> (2,311)
C17H17BrF3N7O2S

>  <MolWeight> (2,311)
520.3267896

>  <Cat> (2,311)
S8872

>  <Name> (2,311)
GSK8612

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
TBK1

>  <Form> (2,311)
free base

>  <CAS> (2,311)
2361659-62-1

>  <URL> (2,311)
http://www.selleck.cn/products/gsk8612.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,312)
4876

>  <Formula> (2,312)
C29H28F4N4O4

>  <MolWeight> (2,312)
572.5506328

>  <Cat> (2,312)
S8873

>  <Name> (2,312)
Letermovir (AIC246)

>  <Synonyms> (2,312)
MK-8228

>  <Target> (2,312)
CMV

>  <Form> (2,312)
free base

>  <CAS> (2,312)
917389-32-3

>  <URL> (2,312)
http://www.selleck.cn/products/letermovir.html

$$$$

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   10.9545    5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669    5.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3808    5.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669    7.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,313)
4877

>  <Formula> (2,313)
C22H25NO3

>  <MolWeight> (2,313)
351.4388

>  <Cat> (2,313)
S2933

>  <Name> (2,313)
AM580

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
Retinoid Receptor

>  <Form> (2,313)
Free Base

>  <CAS> (2,313)
102121-60-8

>  <URL> (2,313)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,314)
4879

>  <Formula> (2,314)
C42H69NO15

>  <MolWeight> (2,314)
827.99496

>  <Cat> (2,314)
S4421

>  <Name> (2,314)
Josamycin

>  <Synonyms> (2,314)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,314)
Antibiotics

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
16846-24-5

>  <URL> (2,314)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,315)
4883

>  <Formula> (2,315)
C14H11ClN2O4

>  <MolWeight> (2,315)
306.70114

>  <Cat> (2,315)
S6490

>  <Name> (2,315)
Vadadustat

>  <Synonyms> (2,315)
AKB-6548, B-506, PG-1016548

>  <Target> (2,315)
HIF

>  <Form> (2,315)
Free Base

>  <CAS> (2,315)
1000025-07-9

>  <URL> (2,315)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/01142513072D

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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3  7  1  0  0  0  0
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 27  1  1  0  0  0  0
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 13 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,316)
4884

>  <Formula> (2,316)
C21H16F3N3O3

>  <MolWeight> (2,316)
415.3652496

>  <Cat> (2,316)
S6526

>  <Name> (2,316)
SKLB 610

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
FGFR,PDGFR,VEGFR

>  <Form> (2,316)
Free Base

>  <CAS> (2,316)
1125780-41-7

>  <URL> (2,316)
http://www.selleck.cn/products/sklb610.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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ASP5878

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N/A

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FGFR

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1453208-66-6

>  <URL> (2,317)
http://www.selleck.cn/products/asp5878.html

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4890

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C16H14BrN3O2

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360.20526

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S6546

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PD153035

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
EGFR

>  <Form> (2,318)
Free Base

>  <CAS> (2,318)
153436-54-5

>  <URL> (2,318)
http://www.selleck.cn/products/pd153035.html

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4891

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C13H26N2O4

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274.35654

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S6551

>  <Name> (2,319)
Adelmidrol

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
Immunology & Inflammation related

>  <Form> (2,319)
Free Base

>  <CAS> (2,319)
1675-66-7

>  <URL> (2,319)
http://www.selleck.cn/products/adelmidrol.html

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4892

>  <Formula> (2,320)
C19H28N2O2

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S6552

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ML249

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S1P Receptor

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Free Base

>  <CAS> (2,320)
945128-26-7

>  <URL> (2,320)
http://www.selleck.cn/products/cym5541.html

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>  <Formula> (2,321)
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>  <Target> (2,321)
AhR

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Free Base

>  <CAS> (2,321)
688348-25-6

>  <URL> (2,321)
http://www.selleck.cn/products/pdm2.html

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6956-96-3

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http://www.selleck.cn/products/dmnq.html

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373.25426

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S6572

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ML335

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N/A

>  <Target> (2,323)
Potassium Channel

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Free Base

>  <CAS> (2,323)
825658-06-8

>  <URL> (2,323)
http://www.selleck.cn/products/ml335.html

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C15H11BrN2S

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S6579

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RCGD423

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N/A

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Interleukins

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Free Base

>  <CAS> (2,324)
108237-91-8

>  <URL> (2,324)
http://www.selleck.cn/products/rcgd423.html

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4901

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C21H21N3O3

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363.40974

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S6582

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Ozenoxacin

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T-3912

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Antibiotics

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Free Base

>  <CAS> (2,325)
245765-41-7

>  <URL> (2,325)
http://www.selleck.cn/products/ozenoxacin.html

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4904

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C26H33NaO8

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>  <Name> (2,326)
Methylprednisolone sodium succinate

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U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,326)
Immunology & Inflammation related

>  <Form> (2,326)
Sodium succinate

>  <CAS> (2,326)
2375-03-3

>  <URL> (2,326)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

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 10  2  1  0  0  0  0
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 14  5  1  0  0  0  0
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 16  6  2  0  0  0  0
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 21  9  2  0  0  0  0
 17 10  1  0  0  0  0
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 24 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,327)
4907

>  <Formula> (2,327)
C20H21N5O4

>  <MolWeight> (2,327)
395.41184

>  <Cat> (2,327)
S6598

>  <Name> (2,327)
IRAK-1-4 Inhibitor I

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
IRAK

>  <Form> (2,327)
Free Base

>  <CAS> (2,327)
509093-47-4

>  <URL> (2,327)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

$$$$

csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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  5  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,328)
4910

>  <Formula> (2,328)
C14H11NO2S

>  <MolWeight> (2,328)
257.30764

>  <Cat> (2,328)
S6607

>  <Name> (2,328)
YL-109

>  <Synonyms> (2,328)
N/A

>  <Target> (2,328)
Others

>  <Form> (2,328)
Free Base

>  <CAS> (2,328)
36341-25-0

>  <URL> (2,328)
http://www.selleck.cn/products/yl-109.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,329)
4912

>  <Formula> (2,329)
C16H16N6

>  <MolWeight> (2,329)
292.33844

>  <Cat> (2,329)
S6617

>  <Name> (2,329)
MSX-122

>  <Synonyms> (2,329)
Q-122

>  <Target> (2,329)
CXCR

>  <Form> (2,329)
Free Base

>  <CAS> (2,329)
897657-95-3

>  <URL> (2,329)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1245    0.6974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1783    6.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,330)
4913

>  <Formula> (2,330)
C22H21BrCl2N6O

>  <MolWeight> (2,330)
536.25174

>  <Cat> (2,330)
S6619

>  <Name> (2,330)
ABT 702 dihydrochloride

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
Adenosine Kinase

>  <Form> (2,330)
Dihydrochloride

>  <CAS> (2,330)
1188890-28-9

>  <URL> (2,330)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  1  0  0  0
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M  END
>  <Mol_ID> (2,331)
4914

>  <Formula> (2,331)
C19H21ClFN3O4S

>  <MolWeight> (2,331)
441.9041432

>  <Cat> (2,331)
S6620

>  <Name> (2,331)
Danirixin (GSK1325756)

>  <Synonyms> (2,331)
N/A

>  <Target> (2,331)
CXCR,Interleukins

>  <Form> (2,331)
Free Base

>  <CAS> (2,331)
954126-98-8

>  <URL> (2,331)
http://www.selleck.cn/products/danirixin.html

$$$$

csChFnd80/01142513072D

 42 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,332)
4917

>  <Formula> (2,332)
C29H34Cl2N6O3S2

>  <MolWeight> (2,332)
649.65466

>  <Cat> (2,332)
S6624

>  <Name> (2,332)
Avatrombopag

>  <Synonyms> (2,332)
AKR-501,E5501,YM477

>  <Target> (2,332)
TpoR

>  <Form> (2,332)
Free Base

>  <CAS> (2,332)
570406-98-3

>  <URL> (2,332)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,333)
4919

>  <Formula> (2,333)
C23H15F2NO2

>  <MolWeight> (2,333)
375.3675064

>  <Cat> (2,333)
S6626

>  <Name> (2,333)
Brequinar (DUP785)

>  <Synonyms> (2,333)
NSC 368390

>  <Target> (2,333)
Dehydrogenase

>  <Form> (2,333)
Free Base

>  <CAS> (2,333)
96187-53-0

>  <URL> (2,333)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,334)
4920

>  <Formula> (2,334)
C21H29Cl2N3O3S

>  <MolWeight> (2,334)
474.44426

>  <Cat> (2,334)
S6627

>  <Name> (2,334)
E-4031 dihydrochloride

>  <Synonyms> (2,334)
N/A

>  <Target> (2,334)
Potassium Channel

>  <Form> (2,334)
Dihydrochloride

>  <CAS> (2,334)
113559-13-0

>  <URL> (2,334)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/01142513072D

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  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
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  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (2,345)
4948

>  <Formula> (2,345)
C21H23ClFNO2

>  <MolWeight> (2,345)
375.8642232

>  <Cat> (2,345)
S6727

>  <Name> (2,345)
AX-024 HCl

>  <Synonyms> (2,345)
N/A

>  <Target> (2,345)
CD markers,IFN,Interleukins,TNF-alpha

>  <Form> (2,345)
Hydrochloride

>  <CAS> (2,345)
1704801-24-0

>  <URL> (2,345)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/01142513072D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  8  2  0  0  0  0
  3  6  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,346)
4949

>  <Formula> (2,346)
C9H7BrFN5O2

>  <MolWeight> (2,346)
316.0865832

>  <Cat> (2,346)
S6728

>  <Name> (2,346)
IDO-IN-1

>  <Synonyms> (2,346)
N/A

>  <Target> (2,346)
IDO/TDO

>  <Form> (2,346)
Free Base

>  <CAS> (2,346)
914638-30-5

>  <URL> (2,346)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 17  9  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,347)
4950

>  <Formula> (2,347)
C10H14N5O4P

>  <MolWeight> (2,347)
299.223021

>  <Cat> (2,347)
S6729

>  <Name> (2,347)
Besifovir

>  <Synonyms> (2,347)
N/A

>  <Target> (2,347)
HBV

>  <Form> (2,347)
Free Base

>  <CAS> (2,347)
441785-25-7

>  <URL> (2,347)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,348)
4951

>  <Formula> (2,348)
C22H25ClN6O

>  <MolWeight> (2,348)
424.9265

>  <Cat> (2,348)
S6730

>  <Name> (2,348)
CC-401 Hydrochloride

>  <Synonyms> (2,348)
N/A

>  <Target> (2,348)
JNK

>  <Form> (2,348)
Hydrochloride

>  <CAS> (2,348)
1438391-30-0

>  <URL> (2,348)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (2,349)
C27H27Cl2N5O3S

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572.50598

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S6735

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JD-5037

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N/A

>  <Target> (2,349)
Cannabinoid Receptor

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Free Base

>  <CAS> (2,349)
1392116-14-1

>  <URL> (2,349)
http://www.selleck.cn/products/id-5037.html

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4958

>  <Formula> (2,350)
C17H15N5O2

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321.3333

>  <Cat> (2,350)
S6740

>  <Name> (2,350)
DB07268

>  <Synonyms> (2,350)
N/A

>  <Target> (2,350)
Chk,JNK

>  <Form> (2,350)
Free Base

>  <CAS> (2,350)
929007-72-7

>  <URL> (2,350)
http://www.selleck.cn/products/db07268.html

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>  <Mol_ID> (2,351)
4960

>  <Formula> (2,351)
C18H18F3NO4

>  <MolWeight> (2,351)
369.3350296

>  <Cat> (2,351)
S6742

>  <Name> (2,351)
Etofenamate

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Immunology & Inflammation related

>  <Form> (2,351)
Free Base

>  <CAS> (2,351)
30544-47-9

>  <URL> (2,351)
http://www.selleck.cn/products/etofenamate.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,352)
4970

>  <Formula> (2,352)
C20H23N3O2

>  <MolWeight> (2,352)
337.41552

>  <Cat> (2,352)
S6754

>  <Name> (2,352)
S1RA

>  <Synonyms> (2,352)
E-52862

>  <Target> (2,352)
Sigma Receptor

>  <Form> (2,352)
Free Base

>  <CAS> (2,352)
878141-96-9

>  <URL> (2,352)
http://www.selleck.cn/products/s1ra.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,353)
4973

>  <Formula> (2,353)
C10H23BN2O6S

>  <MolWeight> (2,353)
310.17542

>  <Cat> (2,353)
S8455

>  <Name> (2,353)
Talabostat (PT-100)

>  <Synonyms> (2,353)
Val-boroPro

>  <Target> (2,353)
DPP

>  <Form> (2,353)
Free Base

>  <CAS> (2,353)
150080-09-4

>  <URL> (2,353)
http://www.selleck.cn/products/talabostat.html

$$$$

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  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,354)
4974

>  <Formula> (2,354)
C21H23N3O5

>  <MolWeight> (2,354)
397.42442

>  <Cat> (2,354)
S8506

>  <Name> (2,354)
Navarixin (SCH-527123)

>  <Synonyms> (2,354)
MK-7123, PS-291822

>  <Target> (2,354)
CXCR

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
473727-83-2

>  <URL> (2,354)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,355)
4977

>  <Formula> (2,355)
C23H20N6O

>  <MolWeight> (2,355)
396.4445

>  <Cat> (2,355)
S8814

>  <Name> (2,355)
zipalertinib

>  <Synonyms> (2,355)
CLN-081, TPC-064,TAS6417

>  <Target> (2,355)
EGFR

>  <Form> (2,355)
Free Base

>  <CAS> (2,355)
1661854-97-2

>  <URL> (2,355)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,356)
4983

>  <Formula> (2,356)
C22H22N6O3

>  <MolWeight> (2,356)
418.44848

>  <Cat> (2,356)
S8848

>  <Name> (2,356)
Futibatinib (TAS-120)

>  <Synonyms> (2,356)
N/A

>  <Target> (2,356)
FGFR

>  <Form> (2,356)
Free Base

>  <CAS> (2,356)
1448169-71-8

>  <URL> (2,356)
http://www.selleck.cn/products/tas-120.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,357)
4984

>  <Formula> (2,357)
C23H16ClFN6OS

>  <MolWeight> (2,357)
478.9291432

>  <Cat> (2,357)
S8853

>  <Name> (2,357)
Belvarafenib (HM95573)

>  <Synonyms> (2,357)
GDC5573, RG6185

>  <Target> (2,357)
Raf

>  <Form> (2,357)
Free Base

>  <CAS> (2,357)
1446113-23-0

>  <URL> (2,357)
http://www.selleck.cn/products/belvarafenib.html

$$$$

csChFnd80/01142513072D

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MAP4K,TAK1

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1315355-93-1

>  <URL> (2,358)
http://www.selleck.cn/products/ng25.html

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csChFnd80/01142513072D

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N/A

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CSF-1R

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Free Base

>  <CAS> (2,359)
1303420-67-8

>  <URL> (2,359)
http://www.selleck.cn/products/plx5622.html

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>  <Formula> (2,360)
C29H34FN5O5

>  <MolWeight> (2,360)
551.6091632

>  <Cat> (2,360)
S8901

>  <Name> (2,360)
Taletrectinib (DS-6051b)

>  <Synonyms> (2,360)
AB-106

>  <Target> (2,360)
ROS1,Trk receptor

>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
1505515-69-4

>  <URL> (2,360)
http://www.selleck.cn/products/ds-6051b.html

$$$$

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>  <Name> (2,361)
Lasofoxifene Tartrate

>  <Synonyms> (2,361)
N/A

>  <Target> (2,361)
Estrogen/progestogen Receptor

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
190791-29-8

>  <URL> (2,361)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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334951-90-5

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VEGFR

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15966-93-5

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http://www.selleck.cn/products/su5408.html

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Prostaglandin Receptor

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1369489-71-3

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M  END
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5012

>  <Formula> (2,366)
C20H31N3O

>  <MolWeight> (2,366)
329.47964

>  <Cat> (2,366)
S6654

>  <Name> (2,366)
SRI-011381

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
TGF-beta/Smad

>  <Form> (2,366)
Free Base

>  <CAS> (2,366)
1629138-41-5

>  <URL> (2,366)
http://www.selleck.cn/products/sri-011381.html

$$$$

csChFnd80/01142513072D

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5013

>  <Formula> (2,367)
C18H12N6OS

>  <MolWeight> (2,367)
360.39248

>  <Cat> (2,367)
S6656

>  <Name> (2,367)
VAS2870

>  <Synonyms> (2,367)
N/A

>  <Target> (2,367)
NADPH-oxidase

>  <Form> (2,367)
Free Base

>  <CAS> (2,367)
722456-31-7

>  <URL> (2,367)
http://www.selleck.cn/products/vas2870.html

$$$$

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M  END
>  <Mol_ID> (2,368)
5017

>  <Formula> (2,368)
C26H21Cl3N8

>  <MolWeight> (2,368)
551.85754

>  <Cat> (2,368)
S6660

>  <Name> (2,368)
B-Raf inhibitor 1 (Compound 13) dihydrochloride

>  <Synonyms> (2,368)
N/A

>  <Target> (2,368)
Raf

>  <Form> (2,368)
dihydrochloride

>  <CAS> (2,368)
1191385-19-9

>  <URL> (2,368)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/01142513072D

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5018

>  <Formula> (2,369)
C26H30F3N7O2

>  <MolWeight> (2,369)
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>  <Cat> (2,369)
S6662

>  <Name> (2,369)
AST-487 (NVP-AST487)

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
Bcr-Abl,c-Kit,c-RET,FLT3

>  <Form> (2,369)
Free Base

>  <CAS> (2,369)
630124-46-8

>  <URL> (2,369)
http://www.selleck.cn/products/ast-487.html

$$$$

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N/A

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STING

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329198-87-0

>  <URL> (2,370)
http://www.selleck.cn/products/c-178.html

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N/A

>  <Target> (2,371)
Nur77

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Free Base

>  <CAS> (2,371)
321661-62-5

>  <URL> (2,371)
http://www.selleck.cn/products/cytosporone-b.html

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5029

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C20H14ClN3O

>  <MolWeight> (2,372)
347.79766

>  <Cat> (2,372)
S6680

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L-779450

>  <Synonyms> (2,372)
L-779,450

>  <Target> (2,372)
Raf

>  <Form> (2,372)
Free Base

>  <CAS> (2,372)
303727-31-3

>  <URL> (2,372)
http://www.selleck.cn/products/l-779450.html

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5032

>  <Formula> (2,373)
C23H24N4O6

>  <MolWeight> (2,373)
452.45986

>  <Cat> (2,373)
S6689

>  <Name> (2,373)
Merimepodib

>  <Synonyms> (2,373)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (2,373)
Dehydrogenase,HCV

>  <Form> (2,373)
Free Base

>  <CAS> (2,373)
198821-22-6

>  <URL> (2,373)
http://www.selleck.cn/products/merimepodib.html

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M  END
>  <Mol_ID> (2,374)
5036

>  <Formula> (2,374)
C28H38N4O3

>  <MolWeight> (2,374)
478.62632

>  <Cat> (2,374)
S8812

>  <Name> (2,374)
CM272

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
DNA Methyltransferase

>  <Form> (2,374)
Free Base

>  <CAS> (2,374)
1846570-31-7

>  <URL> (2,374)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

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M  END
>  <Mol_ID> (2,375)
5037

>  <Formula> (2,375)
C26H21F2N5O2S

>  <MolWeight> (2,375)
505.5390464

>  <Cat> (2,375)
S8882

>  <Name> (2,375)
ODM-203

>  <Synonyms> (2,375)
N/A

>  <Target> (2,375)
FGFR,VEGFR

>  <Form> (2,375)
Free Base

>  <CAS> (2,375)
1430723-35-5

>  <URL> (2,375)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,376)
5038

>  <Formula> (2,376)
C28H31N3O8S

>  <MolWeight> (2,376)
569.62604

>  <Cat> (2,376)
S8893

>  <Name> (2,376)
Firsocostat (GS-0976)

>  <Synonyms> (2,376)
NDI-010976, ND-630

>  <Target> (2,376)
Acetyl-CoA carboxylase

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
1434635-54-7

>  <URL> (2,376)
http://www.selleck.cn/products/nd-630.html

$$$$

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>  <Formula> (2,377)
C42H66O14

>  <MolWeight> (2,377)
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>  <Cat> (2,377)
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>  <Name> (2,377)
Chikusetsusaponin IVa

>  <Synonyms> (2,377)
Calenduloside F

>  <Target> (2,377)
AMPK,Immunology & Inflammation related

>  <Form> (2,377)
Free Base

>  <CAS> (2,377)
51415-02-2

>  <URL> (2,377)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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>  <Formula> (2,378)
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>  <MolWeight> (2,378)
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>  <Cat> (2,378)
S9117

>  <Name> (2,378)
(20S)Ginsenoside Rg2

>  <Synonyms> (2,378)
N/A

>  <Target> (2,378)
Others

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
52286-74-5

>  <URL> (2,378)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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M  END
>  <Mol_ID> (2,379)
5047

>  <Formula> (2,379)
C48H28O30

>  <MolWeight> (2,379)
1084.71792

>  <Cat> (2,379)
S9131

>  <Name> (2,379)
Punicalagin

>  <Synonyms> (2,379)
N/A

>  <Target> (2,379)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
65995-63-3

>  <URL> (2,379)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,380)
5048

>  <Formula> (2,380)
C45H73NO16

>  <MolWeight> (2,380)
884.05822

>  <Cat> (2,380)
S9144

>  <Name> (2,380)
Solasonine

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
Immunology & Inflammation related

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
19121-58-5

>  <URL> (2,380)
http://www.selleck.cn/products/solasonine.html

$$$$

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>  <Cat> (2,381)
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>  <Name> (2,381)
Solamargine

>  <Synonyms> (2,381)
N/A

>  <Target> (2,381)
P-gp

>  <Form> (2,381)
Free Base

>  <CAS> (2,381)
20311-51-7

>  <URL> (2,381)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,382)
5051

>  <Formula> (2,382)
C28H34O14

>  <MolWeight> (2,382)
594.56116

>  <Cat> (2,382)
S9235

>  <Name> (2,382)
Didymin

>  <Synonyms> (2,382)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (2,382)
p53

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
14259-47-3

>  <URL> (2,382)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,383)
5052

>  <Formula> (2,383)
C28H32O14

>  <MolWeight> (2,383)
592.54528

>  <Cat> (2,383)
S9290

>  <Name> (2,383)
Linarin

>  <Synonyms> (2,383)
Acaciin, Buddleoside, Acacetin-7-O-rutinoside

>  <Target> (2,383)
Immunology & Inflammation related

>  <Form> (2,383)
Free Base

>  <CAS> (2,383)
480-36-4

>  <URL> (2,383)
http://www.selleck.cn/products/linarin.html

$$$$

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>  <Formula> (2,384)
C30H38O11

>  <MolWeight> (2,384)
574.61612

>  <Cat> (2,384)
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>  <Name> (2,384)
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>  <Synonyms> (2,384)
N/A

>  <Target> (2,384)
Others

>  <Form> (2,384)
Free Base

>  <CAS> (2,384)
58812-37-6

>  <URL> (2,384)
http://www.selleck.cn/products/toosendanin.html

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>  <Formula> (2,385)
C23H28N2O5S2

>  <MolWeight> (2,385)
476.60882

>  <Cat> (2,385)
S2100

>  <Name> (2,385)
Temocapril

>  <Synonyms> (2,385)
CS-622,temocaprilum

>  <Target> (2,385)
ACE,RAAS

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
111902-57-9

>  <URL> (2,385)
http://www.selleck.cn/products/temocapril.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,386)
5055

>  <Formula> (2,386)
C17H15NO3

>  <MolWeight> (2,386)
281.3059

>  <Cat> (2,386)
S2272

>  <Name> (2,386)
Indoprofen

>  <Synonyms> (2,386)
N/A

>  <Target> (2,386)
COX,Others,PDPK1

>  <Form> (2,386)
Free Base

>  <CAS> (2,386)
31842-01-0

>  <URL> (2,386)
http://www.selleck.cn/products/indoprofen.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,387)
5056

>  <Formula> (2,387)
C18H16N2O3

>  <MolWeight> (2,387)
308.33124

>  <Cat> (2,387)
S2307

>  <Name> (2,387)
Roquinimex

>  <Synonyms> (2,387)
FCF 89, Linomide, LS 2616

>  <Target> (2,387)
Immunology & Inflammation related

>  <Form> (2,387)
Free Base

>  <CAS> (2,387)
84088-42-6

>  <URL> (2,387)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,388)
5057

>  <Formula> (2,388)
C15H13N3O2S

>  <MolWeight> (2,388)
299.34762

>  <Cat> (2,388)
S2418

>  <Name> (2,388)
Frentizole

>  <Synonyms> (2,388)
Frentizol

>  <Target> (2,388)
Beta Amyloid

>  <Form> (2,388)
Free Base

>  <CAS> (2,388)
26130-02-9

>  <URL> (2,388)
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M  END
>  <Mol_ID> (2,389)
5065

>  <Formula> (2,389)
C13H18N2O2

>  <MolWeight> (2,389)
234.29422

>  <Cat> (2,389)
S2465

>  <Name> (2,389)
CPI-1189

>  <Synonyms> (2,389)
REN 1654, REN 1189

>  <Target> (2,389)
TNF-alpha

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
183619-38-7

>  <URL> (2,389)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,390)
5068

>  <Formula> (2,390)
C12H13N3O3S

>  <MolWeight> (2,390)
279.31492

>  <Cat> (2,390)
S2600

>  <Name> (2,390)
Fexinidazole

>  <Synonyms> (2,390)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,390)
DNA/RNA Synthesis

>  <Form> (2,390)
Free Base

>  <CAS> (2,390)
59729-37-2

>  <URL> (2,390)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/01142513072D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,391)
5069

>  <Formula> (2,391)
C10H7IN2

>  <MolWeight> (2,391)
282.08045

>  <Cat> (2,391)
S2643

>  <Name> (2,391)
4-IPP

>  <Synonyms> (2,391)
4-Iodo-6-phenylpyrimidine

>  <Target> (2,391)
MIF

>  <Form> (2,391)
Free Base

>  <CAS> (2,391)
41270-96-6

>  <URL> (2,391)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/01142513072D

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5072

>  <Formula> (2,392)
C15H16N6O3

>  <MolWeight> (2,392)
328.32594

>  <Cat> (2,392)
S6684

>  <Name> (2,392)
IOX4

>  <Synonyms> (2,392)
N/A

>  <Target> (2,392)
HIF

>  <Form> (2,392)
Free Base

>  <CAS> (2,392)
1154097-71-8

>  <URL> (2,392)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/01142513072D

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5073

>  <Formula> (2,393)
C19H18BrIN4O2

>  <MolWeight> (2,393)
541.18029

>  <Cat> (2,393)
S8913

>  <Name> (2,393)
TH5487

>  <Synonyms> (2,393)
N/A

>  <Target> (2,393)
OGG1

>  <Form> (2,393)
Free Base

>  <CAS> (2,393)
2304947-71-3

>  <URL> (2,393)
http://www.selleck.cn/products/th5487.html

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5074

>  <Formula> (2,394)
C18H16Cl2N4O2

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391.25124

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S8944

>  <Name> (2,394)
G150

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
cGAS

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
2369751-30-2

>  <URL> (2,394)
http://www.selleck.cn/products/g150.html

$$$$

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M  END
>  <Mol_ID> (2,395)
5076

>  <Formula> (2,395)
C12H15N3O6

>  <MolWeight> (2,395)
297.264

>  <Cat> (2,395)
S2427

>  <Name> (2,395)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (2,395)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (2,395)
DNA/RNA Synthesis,p53

>  <Form> (2,395)
Free Base

>  <CAS> (2,395)
2451-62-9

>  <URL> (2,395)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,396)
5081

>  <Formula> (2,396)
C15H13F2NO4S

>  <MolWeight> (2,396)
341.3298264

>  <Cat> (2,396)
S2595

>  <Name> (2,396)
FK-3311

>  <Synonyms> (2,396)
COX-2 Inhibitor V

>  <Target> (2,396)
COX

>  <Form> (2,396)
Free Base

>  <CAS> (2,396)
116686-15-8

>  <URL> (2,396)
http://www.selleckchem.com/products/fk-3311.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,397)
5083

>  <Formula> (2,397)
C16H19Cl2N3O4S

>  <MolWeight> (2,397)
420.31076

>  <Cat> (2,397)
S8900

>  <Name> (2,397)
SR18662

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
KLF

>  <Form> (2,397)
Free Base

>  <CAS> (2,397)
2505001-62-5

>  <URL> (2,397)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,398)
5084

>  <Formula> (2,398)
C16H14Cl2N8O

>  <MolWeight> (2,398)
405.24136

>  <Cat> (2,398)
S8903

>  <Name> (2,398)
AS2863619

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
CDK

>  <Form> (2,398)
Free Base

>  <CAS> (2,398)
2241300-51-4

>  <URL> (2,398)
http://www.selleckchem.com/products/as2863619.html

$$$$

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1646839-59-9

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CXCR

>  <Form> (2,400)
Free Base

>  <CAS> (2,400)
1648843-04-2

>  <URL> (2,400)
http://www.selleckchem.com/products/sx-682.html

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>  <Formula> (2,401)
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HDAC

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1550053-02-5

>  <URL> (2,401)
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5095

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COVID-19,SARS-CoV

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2349386-89-4

>  <URL> (2,402)
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>  <Synonyms> (2,403)
N/A

>  <Target> (2,403)
AhR

>  <Form> (2,403)
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>  <CAS> (2,403)
2242464-44-2

>  <URL> (2,403)
http://www.selleckchem.com/products/bay-2416964.html

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5101

>  <Formula> (2,404)
C14H22Cl2N2O2S

>  <MolWeight> (2,404)
353.30768

>  <Cat> (2,404)
S2650

>  <Name> (2,404)
RN-1734

>  <Synonyms> (2,404)
TRPV4 Antagonist I

>  <Target> (2,404)
TRP Channel

>  <Form> (2,404)
Free Base

>  <CAS> (2,404)
946387-07-1

>  <URL> (2,404)
http://www.selleckchem.com/products/rn-1734.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,405)
5102

>  <Formula> (2,405)
C20H13FN4O2

>  <MolWeight> (2,405)
360.3412232

>  <Cat> (2,405)
S5183

>  <Name> (2,405)
PD 169316

>  <Synonyms> (2,405)
N/A

>  <Target> (2,405)
Enterovirus,p38 MAPK,TGF-beta/Smad

>  <Form> (2,405)
Free Base

>  <CAS> (2,405)
152121-53-4

>  <URL> (2,405)
http://www.selleckchem.com/products/pd-169316.html

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csChFnd80/01142513072D

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5103

>  <Formula> (2,406)
C16H11F4N3O2S

>  <MolWeight> (2,406)
385.3360528

>  <Cat> (2,406)
S6685

>  <Name> (2,406)
Mavacoxib

>  <Synonyms> (2,406)
Trocoxil

>  <Target> (2,406)
COX

>  <Form> (2,406)
Free Base

>  <CAS> (2,406)
170569-88-7

>  <URL> (2,406)
http://www.selleckchem.com/products/mavacoxib.html

$$$$

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5104

>  <Formula> (2,407)
C17H12ClF3N2O

>  <MolWeight> (2,407)
352.7381896

>  <Cat> (2,407)
S6686

>  <Name> (2,407)
SC-560

>  <Synonyms> (2,407)
N/A

>  <Target> (2,407)
COX

>  <Form> (2,407)
Free Base

>  <CAS> (2,407)
188817-13-2

>  <URL> (2,407)
http://www.selleckchem.com/products/sc-560.html

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>  <Formula> (2,408)
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>  <Name> (2,408)
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>  <Synonyms> (2,408)
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>  <Target> (2,408)
Anti-infection

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
838810-96-1

>  <URL> (2,408)
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C22H25F3N4O

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418.4553096

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S6774

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TP-3654

>  <Synonyms> (2,409)
N/A

>  <Target> (2,409)
Pim

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
1361951-15-6

>  <URL> (2,409)
http://www.selleckchem.com/products/tp-3654.html

$$$$

csChFnd80/01142513072D

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5113

>  <Formula> (2,410)
C13H10F3N3O

>  <MolWeight> (2,410)
281.2332096

>  <Cat> (2,410)
S6780

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TFAP

>  <Synonyms> (2,410)
N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

>  <Target> (2,410)
COX

>  <Form> (2,410)
Free Base

>  <CAS> (2,410)
1011244-68-0

>  <URL> (2,410)
http://www.selleckchem.com/products/tfap.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,411)
5116

>  <Formula> (2,411)
C16H11N3O3

>  <MolWeight> (2,411)
293.27684

>  <Cat> (2,411)
S6784

>  <Name> (2,411)
STAT5-IN-1

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
STAT

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
285986-31-4

>  <URL> (2,411)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,412)
5117

>  <Formula> (2,412)
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>  <MolWeight> (2,412)
380.4385

>  <Cat> (2,412)
S6785

>  <Name> (2,412)
DIM-C-pPhCO2Me

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
Nur77

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
151358-48-4

>  <URL> (2,412)
http://www.selleckchem.com/products/dim-c-pphco2me.html

$$$$

csChFnd80/01142513072D

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>  <Formula> (2,413)
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N/A

>  <Target> (2,413)
ERK

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>  <CAS> (2,413)
1888305-96-1

>  <URL> (2,413)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

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N/A

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Prostaglandin Receptor

>  <Form> (2,414)
Free Base

>  <CAS> (2,414)
1164462-05-8

>  <URL> (2,414)
http://www.selleckchem.com/products/tg4-155.html

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>  <Mol_ID> (2,415)
5126

>  <Formula> (2,415)
C23H18N2O

>  <MolWeight> (2,415)
338.40182

>  <Cat> (2,415)
S6799

>  <Name> (2,415)
DIM-C-pPhOH

>  <Synonyms> (2,415)
C-DIM8, CDIM8

>  <Target> (2,415)
Nur77

>  <Form> (2,415)
Free Base

>  <CAS> (2,415)
151358-47-3

>  <URL> (2,415)
http://www.selleckchem.com/products/dim-c-pphoh.html

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csChFnd80/01142513072D

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5129

>  <Formula> (2,416)
C20H13F2N3

>  <MolWeight> (2,416)
333.3341264

>  <Cat> (2,416)
S6807

>  <Name> (2,416)
TA-02

>  <Synonyms> (2,416)
N/A

>  <Target> (2,416)
p38 MAPK,TGF-beta/Smad

>  <Form> (2,416)
Free Base

>  <CAS> (2,416)
1784751-19-4

>  <URL> (2,416)
http://www.selleckchem.com/products/ta-02.html

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5130

>  <Formula> (2,417)
C15H10FNO

>  <MolWeight> (2,417)
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>  <Cat> (2,417)
S6808

>  <Name> (2,417)
SU5205

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
VEGFR

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
3476-86-6

>  <URL> (2,417)
http://www.selleckchem.com/products/su-5205.html

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>  <Formula> (2,418)
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SU5214

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N/A

>  <Target> (2,418)
EGFR,VEGFR

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
186611-04-1

>  <URL> (2,418)
http://www.selleckchem.com/products/su-5214.html

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   10.1615    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310    5.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636    7.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    8.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,419)
5132

>  <Formula> (2,419)
C32H39N7O4

>  <MolWeight> (2,419)
585.69656

>  <Cat> (2,419)
S6813

>  <Name> (2,419)
Mobocertinib (TAK788)

>  <Synonyms> (2,419)
AP32788

>  <Target> (2,419)
EGFR,HER2

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
1847461-43-1

>  <URL> (2,419)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/01142513072D

 20 19  0  0  0  0  0  0  0  0999 V2000
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    2.0977    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,420)
5137

>  <Formula> (2,420)
C16H22Cl2N2

>  <MolWeight> (2,420)
313.26528

>  <Cat> (2,420)
S6822

>  <Name> (2,420)
TMB dihydrochloride

>  <Synonyms> (2,420)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB dihydrochloride

>  <Target> (2,420)
Dyes,Peroxidases

>  <Form> (2,420)
Dihydrochloride

>  <CAS> (2,420)
64285-73-0

>  <URL> (2,420)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   13.5086    3.9468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4812    3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
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  4 12  2  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,421)
5145

>  <Formula> (2,421)
C21H16ClFN2O3S

>  <MolWeight> (2,421)
430.8797432

>  <Cat> (2,421)
S8954

>  <Name> (2,421)
STING agonist-1 (G10)

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
IFN,STING

>  <Form> (2,421)
Free Base

>  <CAS> (2,421)
702662-50-8

>  <URL> (2,421)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,422)
5153

>  <Formula> (2,422)
C18H18N2O5

>  <MolWeight> (2,422)
342.34592

>  <Cat> (2,422)
S0129

>  <Name> (2,422)
SB-297006

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
CCR

>  <Form> (2,422)
Free Base

>  <CAS> (2,422)
58816-69-6

>  <URL> (2,422)
http://www.selleckchem.com/products/sb297006.html

$$$$

csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 11  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,423)
5155

>  <Formula> (2,423)
C15H9Cl2F3

>  <MolWeight> (2,423)
317.1331696

>  <Cat> (2,423)
S0154

>  <Name> (2,423)
CAY10465

>  <Synonyms> (2,423)
N/A

>  <Target> (2,423)
AhR

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
688348-33-6

>  <URL> (2,423)
http://www.selleckchem.com/products/cay10465.html

$$$$

csChFnd80/01142513072D

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 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,424)
5158

>  <Formula> (2,424)
C17H21ClN4O3S2

>  <MolWeight> (2,424)
428.95664

>  <Cat> (2,424)
S0209

>  <Name> (2,424)
BVT 2733

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
Dehydrogenase

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
376640-41-4

>  <URL> (2,424)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,425)
5162

>  <Formula> (2,425)
C18H13ClF3N3O2

>  <MolWeight> (2,425)
395.7629296

>  <Cat> (2,425)
S0285

>  <Name> (2,425)
Bay 41-4109 racemate

>  <Synonyms> (2,425)
BAY41-4109  Racemic

>  <Target> (2,425)
HBV

>  <Form> (2,425)
Free Base

>  <CAS> (2,425)
298708-79-9

>  <URL> (2,425)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,426)
5167

>  <Formula> (2,426)
C21H18F3N5O

>  <MolWeight> (2,426)
413.3957296

>  <Cat> (2,426)
S0360

>  <Name> (2,426)
EGFR Inhibitor

>  <Synonyms> (2,426)
EGFR-IN-12

>  <Target> (2,426)
EGFR,Microtubule Associated

>  <Form> (2,426)
Free Base

>  <CAS> (2,426)
879127-07-8

>  <URL> (2,426)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,427)
5168

>  <Formula> (2,427)
C26H34N6O3S

>  <MolWeight> (2,427)
510.65156

>  <Cat> (2,427)
S0391

>  <Name> (2,427)
TG-89

>  <Synonyms> (2,427)
N/A

>  <Target> (2,427)
JAK

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
936091-56-4

>  <URL> (2,427)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,428)
5170

>  <Formula> (2,428)
C18H18F3N3O3

>  <MolWeight> (2,428)
381.3490296

>  <Cat> (2,428)
S0436

>  <Name> (2,428)
Pleconaril

>  <Synonyms> (2,428)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (2,428)
Enterovirus

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
153168-05-9

>  <URL> (2,428)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,429)
5171

>  <Formula> (2,429)
C8H11N5O2

>  <MolWeight> (2,429)
209.20524

>  <Cat> (2,429)
S0443

>  <Name> (2,429)
Desciclovir

>  <Synonyms> (2,429)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (2,429)
Anti-infection

>  <Form> (2,429)
Free Base

>  <CAS> (2,429)
84408-37-7

>  <URL> (2,429)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,430)
5172

>  <Formula> (2,430)
C15H8F6N2O2

>  <MolWeight> (2,430)
362.2266392

>  <Cat> (2,430)
S0462

>  <Name> (2,430)
NS-1619

>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
Potassium Channel

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
153587-01-0

>  <URL> (2,430)
http://www.selleckchem.com/products/ns-161.html

$$$$

csChFnd80/01142513072D

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5174

>  <Formula> (2,431)
C22H17FN4O2

>  <MolWeight> (2,431)
388.3943832

>  <Cat> (2,431)
S0470

>  <Name> (2,431)
RSV604

>  <Synonyms> (2,431)
A-60444

>  <Target> (2,431)
RSV

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
676128-63-5

>  <URL> (2,431)
http://www.selleckchem.com/products/rsv604.html

$$$$

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M  END
>  <Mol_ID> (2,432)
5175

>  <Formula> (2,432)
C28H30F2N6O8S

>  <MolWeight> (2,432)
648.6350064

>  <Cat> (2,432)
S0471

>  <Name> (2,432)
Olitigaltin (TD-139)

>  <Synonyms> (2,432)
GB0-139

>  <Target> (2,432)
Galectin

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
1450824-22-2

>  <URL> (2,432)
http://www.selleckchem.com/products/td139.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,433)
5176

>  <Formula> (2,433)
C24H28N6O3S

>  <MolWeight> (2,433)
480.58252

>  <Cat> (2,433)
S0487

>  <Name> (2,433)
Sulfatinib

>  <Synonyms> (2,433)
HMPL-012, Sufatinib, Surfatinib, Surufatinib

>  <Target> (2,433)
CSF-1R,FGFR,VEGFR

>  <Form> (2,433)
Free Base

>  <CAS> (2,433)
1308672-74-3

>  <URL> (2,433)
http://www.selleckchem.com/products/sulfatinib.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,434)
5178

>  <Formula> (2,434)
C14H10BrNOS

>  <MolWeight> (2,434)
320.2043

>  <Cat> (2,434)
S0523

>  <Name> (2,434)
SB 4

>  <Synonyms> (2,434)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (2,434)
TGF-beta/Smad

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
100874-08-6

>  <URL> (2,434)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,435)
5182

>  <Formula> (2,435)
C22H20Cl2N4O4

>  <MolWeight> (2,435)
475.3246

>  <Cat> (2,435)
S0788

>  <Name> (2,435)
ML 210

>  <Synonyms> (2,435)
CID 49766530

>  <Target> (2,435)
Ferroptosis,Peroxidases

>  <Form> (2,435)
Free Base

>  <CAS> (2,435)
1360705-96-9

>  <URL> (2,435)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/01142513072D

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  2 22  2  0  0  0  0
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M  END
>  <Mol_ID> (2,436)
5184

>  <Formula> (2,436)
C23H22ClNO2

>  <MolWeight> (2,436)
379.87928

>  <Cat> (2,436)
S2121

>  <Name> (2,436)
Licofelone (ML3000)

>  <Synonyms> (2,436)
ML3000

>  <Target> (2,436)
COX

>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
156897-06-2

>  <URL> (2,436)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  4  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
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 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
5188

>  <Formula> (2,437)
C17H14F2N4O

>  <MolWeight> (2,437)
328.3160664

>  <Cat> (2,437)
S6559

>  <Name> (2,437)
ML-297

>  <Synonyms> (2,437)
VU 0456810, CID 56642816

>  <Target> (2,437)
Potassium Channel

>  <Form> (2,437)
Free Base

>  <CAS> (2,437)
1443246-62-5

>  <URL> (2,437)
http://www.selleckchem.com/products/ml297.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 12  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 18 23  2  0  0  0  0
 24 25  2  0  0  0  0
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 21 24  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
5189

>  <Formula> (2,438)
C21H19NO3S

>  <MolWeight> (2,438)
365.44546

>  <Cat> (2,438)
S6615

>  <Name> (2,438)
ATB 346

>  <Synonyms> (2,438)
N/A

>  <Target> (2,438)
Apoptosis related,COX,Others

>  <Form> (2,438)
Free Base

>  <CAS> (2,438)
1226895-20-0

>  <URL> (2,438)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/01142513072D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   10.4662    3.1581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
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 26 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,439)
5202

>  <Formula> (2,439)
C19H12Cl2N4O3

>  <MolWeight> (2,439)
415.22958

>  <Cat> (2,439)
S6841

>  <Name> (2,439)
RU.521

>  <Synonyms> (2,439)
RU320521

>  <Target> (2,439)
cGAS

>  <Form> (2,439)
Free Base

>  <CAS> (2,439)
2262452-06-0

>  <URL> (2,439)
http://www.selleckchem.com/products/ru-521.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,440)
5203

>  <Formula> (2,440)
C23H26FN5O3

>  <MolWeight> (2,440)
439.4826432

>  <Cat> (2,440)
S6843

>  <Name> (2,440)
Vorolanib

>  <Synonyms> (2,440)
X-82,CM082

>  <Target> (2,440)
PDGFR,VEGFR

>  <Form> (2,440)
Free Base

>  <CAS> (2,440)
1013920-15-4

>  <URL> (2,440)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
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 11 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,441)
5205

>  <Formula> (2,441)
C10H13FN2O4

>  <MolWeight> (2,441)
244.2196232

>  <Cat> (2,441)
S6848

>  <Name> (2,441)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (2,441)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (2,441)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (2,441)
Free Base

>  <CAS> (2,441)
25526-93-6

>  <URL> (2,441)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
   14.6894    9.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    5.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8221    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6333    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 21  2  0  0  0  0
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 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 26  1  0  0  0  0
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 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,442)
5207

>  <Formula> (2,442)
C24H24N4O5S

>  <MolWeight> (2,442)
480.53616

>  <Cat> (2,442)
S7688

>  <Name> (2,442)
Ki20227

>  <Synonyms> (2,442)
KI-20227

>  <Target> (2,442)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
623142-96-1

>  <URL> (2,442)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,443)
5209

>  <Formula> (2,443)
C24H34O4

>  <MolWeight> (2,443)
386.52436

>  <Cat> (2,443)
S7821

>  <Name> (2,443)
Bufalin

>  <Synonyms> (2,443)
BF

>  <Target> (2,443)
ATPase,Others

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
465-21-4

>  <URL> (2,443)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,444)
5219

>  <Formula> (2,444)
C11H15N3O2S

>  <MolWeight> (2,444)
253.3207

>  <Cat> (2,444)
S0018

>  <Name> (2,444)
Verdiperstat

>  <Synonyms> (2,444)
AZD-3241, BHV-3241

>  <Target> (2,444)
Peroxidases

>  <Form> (2,444)
free base

>  <CAS> (2,444)
890655-80-8

>  <URL> (2,444)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,445)
5220

>  <Formula> (2,445)
C23H22N4O

>  <MolWeight> (2,445)
370.44698

>  <Cat> (2,445)
S0020

>  <Name> (2,445)
RK 24466

>  <Synonyms> (2,445)
KIN 001-51, Lck inhibitor C 8863, C8863

>  <Target> (2,445)
Src

>  <Form> (2,445)
free base

>  <CAS> (2,445)
213743-31-8

>  <URL> (2,445)
http://www.selleckchem.com/products/rk-24466.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,446)
5225

>  <Formula> (2,446)
C12H20N4O6S

>  <MolWeight> (2,446)
348.3754

>  <Cat> (2,446)
S0074

>  <Name> (2,446)
Relebactam

>  <Synonyms> (2,446)
MK-7655

>  <Target> (2,446)
¦Â-lactamase

>  <Form> (2,446)
free base

>  <CAS> (2,446)
1174018-99-5

>  <URL> (2,446)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,447)
5226

>  <Formula> (2,447)
C16H10ClF3N2O

>  <MolWeight> (2,447)
338.7116096

>  <Cat> (2,447)
S0076

>  <Name> (2,447)
ABX464

>  <Synonyms> (2,447)
SPL-464

>  <Target> (2,447)
HIV

>  <Form> (2,447)
free base

>  <CAS> (2,447)
1258453-75-6

>  <URL> (2,447)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,448)
5227

>  <Formula> (2,448)
C25H40N8O2

>  <MolWeight> (2,448)
484.6375

>  <Cat> (2,448)
S0085

>  <Name> (2,448)
BMS-813160

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
CCR

>  <Form> (2,448)
free base

>  <CAS> (2,448)
1286279-29-5

>  <URL> (2,448)
http://www.selleckchem.com/products/bms813160.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,449)
5228

>  <Formula> (2,449)
C24H27F2N5O4

>  <MolWeight> (2,449)
487.4990864

>  <Cat> (2,449)
S0088

>  <Name> (2,449)
Pemigatinib (INCB054828)

>  <Synonyms> (2,449)
Pemazyre

>  <Target> (2,449)
FGFR

>  <Form> (2,449)
free base

>  <CAS> (2,449)
1513857-77-6

>  <URL> (2,449)
http://www.selleckchem.com/products/pemigatinib-incb054828.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,450)
5229

>  <Formula> (2,450)
C16H10ClF6NO2

>  <MolWeight> (2,450)
397.6995192

>  <Cat> (2,450)
S0094

>  <Name> (2,450)
SR 0987

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
Interleukins,PD-1/PD-L1,ROR

>  <Form> (2,450)
free base

>  <CAS> (2,450)
303126-97-8

>  <URL> (2,450)
http://www.selleckchem.com/products/sr0987.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,451)
5232

>  <Formula> (2,451)
C14H20ClNO2

>  <MolWeight> (2,451)
269.7671

>  <Cat> (2,451)
S0116

>  <Name> (2,451)
Piperoxan hydrochloride

>  <Synonyms> (2,451)
Benodaine, Fourneau 933, F933, DL-Piperoxan

>  <Target> (2,451)
Adrenergic Receptor

>  <Form> (2,451)
hydrochloride

>  <CAS> (2,451)
135-87-5

>  <URL> (2,451)
http://www.selleckchem.com/products/piperoxan-hydrochloride.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,452)
5233

>  <Formula> (2,452)
C18H21NO4S

>  <MolWeight> (2,452)
347.42864

>  <Cat> (2,452)
S0125

>  <Name> (2,452)
CaCCinh-A01

>  <Synonyms> (2,452)
TMEM16 Blocker I

>  <Target> (2,452)
Chloride Channel

>  <Form> (2,452)
free base

>  <CAS> (2,452)
407587-33-1

>  <URL> (2,452)
http://www.selleckchem.com/products/caccinh-a01.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,453)
5239

>  <Formula> (2,453)
C21H25N3O5S

>  <MolWeight> (2,453)
431.5053

>  <Cat> (2,453)
S0178

>  <Name> (2,453)
GLX351322

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
NADPH-oxidase

>  <Form> (2,453)
free base

>  <CAS> (2,453)
835598-94-2

>  <URL> (2,453)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,454)
5241

>  <Formula> (2,454)
C20H24Cl3N3O

>  <MolWeight> (2,454)
428.78306

>  <Cat> (2,454)
S0188

>  <Name> (2,454)
GSK369796 Dihydrochloride

>  <Synonyms> (2,454)
GSK369796, N-tert-butylisoquine

>  <Target> (2,454)
Potassium Channel

>  <Form> (2,454)
Dihydrochloride

>  <CAS> (2,454)
1010411-21-8

>  <URL> (2,454)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,455)
5247

>  <Formula> (2,455)
C15H9Cl2NO

>  <MolWeight> (2,455)
290.14406

>  <Cat> (2,455)
S0228

>  <Name> (2,455)
SU 5201

>  <Synonyms> (2,455)
NSC 247030

>  <Target> (2,455)
Interleukins

>  <Form> (2,455)
free base

>  <CAS> (2,455)
114727-43-4

>  <URL> (2,455)
http://www.selleckchem.com/products/nsc-247030.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,456)
5248

>  <Formula> (2,456)
C21H19N3O3

>  <MolWeight> (2,456)
361.39386

>  <Cat> (2,456)
S0268

>  <Name> (2,456)
DMX-5084

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
MAP4K

>  <Form> (2,456)
free base

>  <CAS> (2,456)
2306178-56-1

>  <URL> (2,456)
http://www.selleckchem.com/products/dmx-5084.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,457)
5250

>  <Formula> (2,457)
C15H13ClN2O

>  <MolWeight> (2,457)
272.72952

>  <Cat> (2,457)
S0278

>  <Name> (2,457)
SU5614

>  <Synonyms> (2,457)
Chloro-SU5416, Chloro-Semaxanib

>  <Target> (2,457)
Apoptosis related,c-Kit,FLT3,VEGFR

>  <Form> (2,457)
free base

>  <CAS> (2,457)
1055412-47-9

>  <URL> (2,457)
http://www.selleckchem.com/products/su5614.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,458)
5255

>  <Formula> (2,458)
C19H23N3O

>  <MolWeight> (2,458)
309.40542

>  <Cat> (2,458)
S0305

>  <Name> (2,458)
RO1138452

>  <Synonyms> (2,458)
CAY10441

>  <Target> (2,458)
Prostaglandin Receptor

>  <Form> (2,458)
free base

>  <CAS> (2,458)
221529-58-4

>  <URL> (2,458)
https://www.selleckchem.com/products/ro1138452-cay10441.html

$$$$

csChFnd80/01142513072D

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5256

>  <Formula> (2,459)
C24H21Cl2NO5

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474.33324

>  <Cat> (2,459)
S0314

>  <Name> (2,459)
TR-14035

>  <Synonyms> (2,459)
SB 683698, MDK-1191

>  <Target> (2,459)
Integrin

>  <Form> (2,459)
free base

>  <CAS> (2,459)
232271-19-1

>  <URL> (2,459)
http://www.selleckchem.com/products/tr-14035.html

$$$$

csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  1  0  0  0
 14 29  1  1  0  0  0
 22 30  1  1  0  0  0
 18 31  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,460)
5257

>  <Formula> (2,460)
C23H33NaO5

>  <MolWeight> (2,460)
412.49489

>  <Cat> (2,460)
S0325

>  <Name> (2,460)
Treprostinil sodium

>  <Synonyms> (2,460)
UT-15, Remodulin, Orenitram, Tyvaso, Trevyent

>  <Target> (2,460)
Prostaglandin Receptor

>  <Form> (2,460)
sodium

>  <CAS> (2,460)
289480-64-4

>  <URL> (2,460)
http://www.selleckchem.com/products/treprostinil-sodium.html

$$$$

csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   10.9115    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,461)
5259

>  <Formula> (2,461)
C15H17ClN6O3

>  <MolWeight> (2,461)
364.78688

>  <Cat> (2,461)
S0377

>  <Name> (2,461)
CS-2660 (JNJ-38158471)

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
c-Kit,c-RET,VEGFR

>  <Form> (2,461)
free base

>  <CAS> (2,461)
951151-97-6

>  <URL> (2,461)
http://www.selleckchem.com/products/jnj-38158471.html

$$$$

csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   12.9669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  2  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,462)
5261

>  <Formula> (2,462)
C28H31FN4O

>  <MolWeight> (2,462)
458.5703432

>  <Cat> (2,462)
S0398

>  <Name> (2,462)
Astemizole

>  <Synonyms> (2,462)
R 43512

>  <Target> (2,462)
Histamine Receptor,Potassium Channel

>  <Form> (2,462)
free base

>  <CAS> (2,462)
68844-77-9

>  <URL> (2,462)
http://www.selleckchem.com/products/astemizole.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
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 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,463)
5272

>  <Formula> (2,463)
C21H24N2O2

>  <MolWeight> (2,463)
336.42746

>  <Cat> (2,463)
S0507

>  <Name> (2,463)
CBL0137

>  <Synonyms> (2,463)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (2,463)
NF-¦ÊB,p53

>  <Form> (2,463)
free base

>  <CAS> (2,463)
1197996-80-7

>  <URL> (2,463)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5931    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,464)
5279

>  <Formula> (2,464)
C23H40N2O3

>  <MolWeight> (2,464)
392.5753

>  <Cat> (2,464)
S0752

>  <Name> (2,464)
AUDA

>  <Synonyms> (2,464)
N/A

>  <Target> (2,464)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (2,464)
free base

>  <CAS> (2,464)
479413-70-2

>  <URL> (2,464)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2554    7.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    6.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    5.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2153    7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,465)
5281

>  <Formula> (2,465)
C17H17N3O

>  <MolWeight> (2,465)
279.33638

>  <Cat> (2,465)
S0777

>  <Name> (2,465)
Isuzinaxib (APX-115 free base)

>  <Synonyms> (2,465)
Ewha-18278 free base

>  <Target> (2,465)
CCR,Interleukins,NADPH-oxidase,TNF-alpha

>  <Form> (2,465)
free base

>  <CAS> (2,465)
1270084-92-8

>  <URL> (2,465)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/01142513072D

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    7.2746    9.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  2  0  0  0  0
 12 23  1  0  0  0  0
 12 31  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,466)
5282

>  <Formula> (2,466)
C25H34N6O8S2

>  <MolWeight> (2,466)
610.70286

>  <Cat> (2,466)
S0785

>  <Name> (2,466)
Apilimod (STA-5326) mesylate

>  <Synonyms> (2,466)
STA-5326 mesylate

>  <Target> (2,466)
Interleukins,PIKfyve

>  <Form> (2,466)
mesylate

>  <CAS> (2,466)
870087-36-8

>  <URL> (2,466)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.5168    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9313    1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1885    1.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  3  1  1  0  0  0
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 10  5  1  6  0  0  0
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  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,467)
5283

>  <Formula> (2,467)
C11H15ClN4O4

>  <MolWeight> (2,467)
302.7142

>  <Cat> (2,467)
S0787

>  <Name> (2,467)
3-Deazaadenosine hydrochloride

>  <Synonyms> (2,467)
3-DZA HCl, c3Ado HCl

>  <Target> (2,467)
Interleukins,TNF-alpha

>  <Form> (2,467)
hydrochloride

>  <CAS> (2,467)
86583-19-9

>  <URL> (2,467)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,468)
5285

>  <Formula> (2,468)
C28H29NO6

>  <MolWeight> (2,468)
475.53296

>  <Cat> (2,468)
S0818

>  <Name> (2,468)
STAT3-IN-1

>  <Synonyms> (2,468)
N/A

>  <Target> (2,468)
STAT

>  <Form> (2,468)
free base

>  <CAS> (2,468)
2059952-75-7

>  <URL> (2,468)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/01142513072D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,469)
5287

>  <Formula> (2,469)
C15H8F2LiN5O3

>  <MolWeight> (2,469)
351.1935264

>  <Cat> (2,469)
S0853

>  <Name> (2,469)
SR-717?lithium

>  <Synonyms> (2,469)
N/A

>  <Target> (2,469)
STING

>  <Form> (2,469)
free base

>  <CAS> (2,469)
2375421-09-1

>  <URL> (2,469)
http://www.selleckchem.com/products/sr-717.html

$$$$

csChFnd80/01142513072D

 27 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,470)
5288

>  <Formula> (2,470)
C21H17NO5

>  <MolWeight> (2,470)
363.36338

>  <Cat> (2,470)
S0906

>  <Name> (2,470)
6-Methoxydihydrosanguinarine

>  <Synonyms> (2,470)
6-Methoxy Dihydrosanguinarine

>  <Target> (2,470)
Bacterial

>  <Form> (2,470)
free base

>  <CAS> (2,470)
72401-54-8

>  <URL> (2,470)
https://www.selleckchem.com/products/6-methoxydihydroavicine.html

$$$$

csChFnd80/01142513072D

 18 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,471)
5289

>  <Formula> (2,471)
C13H15NO2

>  <MolWeight> (2,471)
217.2637

>  <Cat> (2,471)
S0917

>  <Name> (2,471)
Allosecurinin

>  <Synonyms> (2,471)
Phyllochrysine

>  <Target> (2,471)
Fungal

>  <Form> (2,471)
free base

>  <CAS> (2,471)
884-68-4

>  <URL> (2,471)
http://www.selleckchem.com/products/allosecurinin.html

$$$$

csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 14  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,472)
5290

>  <Formula> (2,472)
C21H22O7

>  <MolWeight> (2,472)
386.39518

>  <Cat> (2,472)
S0924

>  <Name> (2,472)
Pteryxin

>  <Synonyms> (2,472)
(+)-Pteryxin

>  <Target> (2,472)
BChE,NOS

>  <Form> (2,472)
free base

>  <CAS> (2,472)
13161-75-6

>  <URL> (2,472)
http://www.selleckchem.com/products/pteryxin.html

$$$$

csChFnd80/01142513072D

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    4.8455    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    7.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8101    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    9.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5380    6.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316    6.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    6.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  1  0  0  0
 10 31  1  1  0  0  0
  9 32  1  1  0  0  0
 12 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
  5 36  1  6  0  0  0
 11 37  1  6  0  0  0
 17 38  1  6  0  0  0
 21 39  1  6  0  0  0
 16 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,473)
5291

>  <Formula> (2,473)
C30H48O7

>  <MolWeight> (2,473)
520.69792

>  <Cat> (2,473)
S0949

>  <Name> (2,473)
Cucurbitacin IIb

>  <Synonyms> (2,473)
CuIIb, Dihydrocucurbitacin F, 25-deacetyl hemslecin A

>  <Target> (2,473)
Apoptosis related,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB,STAT,TNF-alpha

>  <Form> (2,473)
free base

>  <CAS> (2,473)
50298-90-3

>  <URL> (2,473)
http://www.selleckchem.com/products/curcubitacin-iib.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1244    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.3147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    4.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    2.1049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1582    2.8049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,474)
5298

>  <Formula> (2,474)
C14H8N2O8S2

>  <MolWeight> (2,474)
396.35192

>  <Cat> (2,474)
S2764

>  <Name> (2,474)
DTNB

>  <Synonyms> (2,474)
Ellman¡¯s Reag, Ellmans Reagenz, 5,5¡ä-Dithiobis(2-nitrobenzoic acid), 5,5¡ä-Dithiobis-2-nitrobenzoes?ure

>  <Target> (2,474)
Antiviral

>  <Form> (2,474)
free base

>  <CAS> (2,474)
69-78-3

>  <URL> (2,474)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/01142513072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,475)
5299

>  <Formula> (2,475)
C3H8O3

>  <MolWeight> (2,475)
92.09382

>  <Cat> (2,475)
S2766

>  <Name> (2,475)
Glycerol

>  <Synonyms> (2,475)
Glycerin

>  <Target> (2,475)
Others

>  <Form> (2,475)
free base

>  <CAS> (2,475)
56-81-5

>  <URL> (2,475)
http://www.selleckchem.com/products/glycerol.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,476)
5300

>  <Formula> (2,476)
C10H14O

>  <MolWeight> (2,476)
150.21756

>  <Cat> (2,476)
S3205

>  <Name> (2,476)
Perillaldehyde

>  <Synonyms> (2,476)
Perilladehyde, Perillal, PAE, PA

>  <Target> (2,476)
AhR,CCR,Nrf2,ROS

>  <Form> (2,476)
free base

>  <CAS> (2,476)
18031-40-8

>  <URL> (2,476)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,477)
5301

>  <Formula> (2,477)
C9H10O3

>  <MolWeight> (2,477)
166.1739

>  <Cat> (2,477)
S3210

>  <Name> (2,477)
3'-Hydroxy-4'-methoxyacetophenone

>  <Synonyms> (2,477)
Acetoisovanillone, Isoacetovanillone, Diosmin EP Impurity A

>  <Target> (2,477)
Anti-infection

>  <Form> (2,477)
free base

>  <CAS> (2,477)
6100-74-9

>  <URL> (2,477)
http://www.selleckchem.com/products/3-hydroxy-4-methoxyacetophenone.html

$$$$

csChFnd80/01142513072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4132    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    1.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4132    3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.5107    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    1.8844    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.9355    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9355    1.8795    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.1480    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5728    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5728    5.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3604    6.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1480    5.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9397    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  1  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
  9  4  1  6  0  0  0
M  END
>  <Mol_ID> (2,478)
5305

>  <Formula> (2,478)
C15H22N2Na2O17P2

>  <MolWeight> (2,478)
610.265442

>  <Cat> (2,478)
S3216

>  <Name> (2,478)
Uridine 5'-diphosphoglucose disodium salt

>  <Synonyms> (2,478)
UDPG, UDP-Glc, UDP-D-Glucose disodium salt, UDP-¦Á-D-Glucose sodium salt

>  <Target> (2,478)
P2 Receptor

>  <Form> (2,478)
disodium

>  <CAS> (2,478)
28053-08-9

>  <URL> (2,478)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,479)
5307

>  <Formula> (2,479)
C7H7NO2

>  <MolWeight> (2,479)
137.13598

>  <Cat> (2,479)
S3220

>  <Name> (2,479)
Trigonelline

>  <Synonyms> (2,479)
Trigenolline

>  <Target> (2,479)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (2,479)
free base

>  <CAS> (2,479)
535-83-1

>  <URL> (2,479)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,480)
5308

>  <Formula> (2,480)
C16H22O7

>  <MolWeight> (2,480)
326.34168

>  <Cat> (2,480)
S3222

>  <Name> (2,480)
Raspberry ketone glucoside

>  <Synonyms> (2,480)
RKG

>  <Target> (2,480)
ROS

>  <Form> (2,480)
free base

>  <CAS> (2,480)
38963-94-9

>  <URL> (2,480)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
5309

>  <Formula> (2,481)
C7H14O6

>  <MolWeight> (2,481)
194.18246

>  <Cat> (2,481)
S3223

>  <Name> (2,481)
L-Quebrachitol

>  <Synonyms> (2,481)
L-QCT

>  <Target> (2,481)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (2,481)
free base

>  <CAS> (2,481)
642-38-6

>  <URL> (2,481)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    3.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3372    4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    2.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    6.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    6.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    7.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    8.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,482)
5311

>  <Formula> (2,482)
C20H28O2

>  <MolWeight> (2,482)
300.43512

>  <Cat> (2,482)
S3226

>  <Name> (2,482)
Dehydroabietic acid

>  <Synonyms> (2,482)
DAA, DHAA

>  <Target> (2,482)
Anti-infection,Src,Syk,TAK1

>  <Form> (2,482)
free base

>  <CAS> (2,482)
1740-19-8

>  <URL> (2,482)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,483)
5312

>  <Formula> (2,483)
C17H14O4

>  <MolWeight> (2,483)
282.29066

>  <Cat> (2,483)
S3227

>  <Name> (2,483)
5,7-Dimethoxyflavone

>  <Synonyms> (2,483)
5,7-DMF

>  <Target> (2,483)
BCRP,P450 (e.g. CYP17)

>  <Form> (2,483)
free base

>  <CAS> (2,483)
21392-57-4

>  <URL> (2,483)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,484)
5314

>  <Formula> (2,484)
C16H24NO5+

>  <MolWeight> (2,484)
310.36546

>  <Cat> (2,484)
S3235

>  <Name> (2,484)
Sinapine

>  <Synonyms> (2,484)
N/A

>  <Target> (2,484)
P-gp

>  <Form> (2,484)
free base

>  <CAS> (2,484)
18696-26-9

>  <URL> (2,484)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/01142513072D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.2310    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6885    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    5.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,485)
5317

>  <Formula> (2,485)
C24H32O4

>  <MolWeight> (2,485)
384.50848

>  <Cat> (2,485)
S3238

>  <Name> (2,485)
Resibufogenin

>  <Synonyms> (2,485)
Bufogenin, Recibufogenin

>  <Target> (2,485)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (2,485)
free base

>  <CAS> (2,485)
465-39-4

>  <URL> (2,485)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,486)
5318

>  <Formula> (2,486)
C14H18O9

>  <MolWeight> (2,486)
330.28732

>  <Cat> (2,486)
S3240

>  <Name> (2,486)
Phaseoloidin

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Complement System

>  <Form> (2,486)
free base

>  <CAS> (2,486)
118555-82-1

>  <URL> (2,486)
http://www.selleckchem.com/products/phaseoloidin.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,487)
5320

>  <Formula> (2,487)
C18H20O5

>  <MolWeight> (2,487)
316.3484

>  <Cat> (2,487)
S3242

>  <Name> (2,487)
Loureirin B

>  <Synonyms> (2,487)
LB, LrB

>  <Target> (2,487)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (2,487)
free base

>  <CAS> (2,487)
119425-90-0

>  <URL> (2,487)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/01142513072D

 60 66  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    5.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0424    6.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0424    7.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    8.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6114    7.8793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6114    6.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4047    5.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    5.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    9.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    8.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   10.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8310    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    7.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8310    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210    4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4683    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4683    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2559    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0435    9.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6808    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6808    9.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4683   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4683    9.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0122    7.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8351    9.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0122   10.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8266   11.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266    7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3122   11.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 26  1  0  0  0  0
 26 35  1  6  0  0  0
 34 36  1  1  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 33 41  1  1  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 38  1  0  0  0  0
 38 46  1  1  0  0  0
 37 47  1  6  0  0  0
 45 48  1  6  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  2  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 59  1  1  0  0  0
 44 60  1  6  0  0  0
M  END
>  <Mol_ID> (2,488)
5323

>  <Formula> (2,488)
C42H64O14

>  <MolWeight> (2,488)
792.94916

>  <Cat> (2,488)
S3246

>  <Name> (2,488)
Picfeltarraenin IB

>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
AChR

>  <Form> (2,488)
free base

>  <CAS> (2,488)
97230-46-1

>  <URL> (2,488)
http://www.selleckchem.com/products/picfeltarraenin-ib.html

$$$$

csChFnd80/01142513072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5495    0.8200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5495    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,489)
5326

>  <Formula> (2,489)
C5H7NOS

>  <MolWeight> (2,489)
129.18018

>  <Cat> (2,489)
S3251

>  <Name> (2,489)
Goitrin

>  <Synonyms> (2,489)
DL-Goitrin, (R, S)-Goitrin, R,S-goitrin

>  <Target> (2,489)
Antiviral

>  <Form> (2,489)
free base

>  <CAS> (2,489)
13190-34-6

>  <URL> (2,489)
http://www.selleckchem.com/products/goitrin.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
5330

>  <Formula> (2,490)
C17H14O6

>  <MolWeight> (2,490)
314.28946

>  <Cat> (2,490)
S3255

>  <Name> (2,490)
Pectolinarigenin

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
COX,Lipoxygenase

>  <Form> (2,490)
free base

>  <CAS> (2,490)
520-12-7

>  <URL> (2,490)
http://www.selleckchem.com/products/pectolinarigenin.html

$$$$

csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,491)
5331

>  <Formula> (2,491)
C16H12O4

>  <MolWeight> (2,491)
268.26408

>  <Cat> (2,491)
S3256

>  <Name> (2,491)
Tectochrysin

>  <Synonyms> (2,491)
Techtochrysin, NSC 80687

>  <Target> (2,491)
Apoptosis related,NF-¦ÊB

>  <Form> (2,491)
free base

>  <CAS> (2,491)
520-28-5

>  <URL> (2,491)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
5335

>  <Formula> (2,492)
C21H26O6

>  <MolWeight> (2,492)
374.42754

>  <Cat> (2,492)
S3261

>  <Name> (2,492)
Myrislignan

>  <Synonyms> (2,492)
N/A

>  <Target> (2,492)
Anti-infection,COX,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (2,492)
free base

>  <CAS> (2,492)
171485-39-5

>  <URL> (2,492)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/01142513072D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (2,493)
5340

>  <Formula> (2,493)
C27H30O15

>  <MolWeight> (2,493)
594.5181

>  <Cat> (2,493)
S3267

>  <Name> (2,493)
Kaempferol-3-O-rutinoside

>  <Synonyms> (2,493)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (2,493)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (2,493)
free base

>  <CAS> (2,493)
17650-84-9

>  <URL> (2,493)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/01142513072D

 30 35  0  0  0  0  0  0  0  0999 V2000
    2.3278    6.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   10.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   12.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    6.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    6.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8712    5.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4840    5.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7071    7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    4.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    7.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    8.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991    5.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   10.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    9.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   12.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  9  7  1  6  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,494)
5341

>  <Formula> (2,494)
C23H23NO6

>  <MolWeight> (2,494)
409.43182

>  <Cat> (2,494)
S3269

>  <Name> (2,494)
Acetylcorynoline

>  <Synonyms> (2,494)
N/A

>  <Target> (2,494)
Anti-infection,Apoptosis related,Proteasome

>  <Form> (2,494)
free base

>  <CAS> (2,494)
18797-80-3

>  <URL> (2,494)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.2748    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   13.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   11.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   14.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   11.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498   12.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624   10.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427   13.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   12.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    6.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4873    7.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2748    5.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4873    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   14.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   12.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 21  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
 30  4  1  1  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
 23  6  1  6  0  0  0
 24  7  1  6  0  0  0
 25  8  1  1  0  0  0
  9 29  1  0  0  0  0
 32 10  1  6  0  0  0
 33 11  1  1  0  0  0
 34 12  1  6  0  0  0
 13 36  1  0  0  0  0
 13 38  1  0  0  0  0
 14 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  1  0  0  0
 17 19  1  1  0  0  0
 17 27  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  1  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 27 31  2  0  0  0  0
 27 36  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  1  0  0  0
M  END
>  <Mol_ID> (2,495)
5342

>  <Formula> (2,495)
C23H34O15

>  <MolWeight> (2,495)
550.50706

>  <Cat> (2,495)
S3270

>  <Name> (2,495)
Genipin 1-O-beta-D-gentiobioside

>  <Synonyms> (2,495)
GG, Genipin 1-¦Â-D-gentiobioside, Genipin 1-gentiobioside, Genipin 1-¦Â-gentiobioside, Genipin gentiobioside

>  <Target> (2,495)
Anti-infection

>  <Form> (2,495)
free base

>  <CAS> (2,495)
29307-60-6

>  <URL> (2,495)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/01142513072D

 38 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,496)
5345

>  <Formula> (2,496)
C30H16O8

>  <MolWeight> (2,496)
504.44324

>  <Cat> (2,496)
S3273

>  <Name> (2,496)
Hypericin

>  <Synonyms> (2,496)
Hyp, HY

>  <Target> (2,496)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (2,496)
free base

>  <CAS> (2,496)
548-04-9

>  <URL> (2,496)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,497)
5347

>  <Formula> (2,497)
C12H16O4

>  <MolWeight> (2,497)
224.25304

>  <Cat> (2,497)
S3275

>  <Name> (2,497)
Senkyunolide I

>  <Synonyms> (2,497)
SEI, SENI

>  <Target> (2,497)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (2,497)
free base

>  <CAS> (2,497)
94596-28-8

>  <URL> (2,497)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/01142513072D

 76 85  0  0  0  0  0  0  0  0999 V2000
   20.4494    9.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7308   10.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057    7.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817    4.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    8.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    4.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   10.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   10.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880    1.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    9.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   12.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   14.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   14.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   16.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   18.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6887   12.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3053   12.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4823    5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514    9.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8246    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0308    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6158   14.7161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4123   16.8035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5621    7.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0995    7.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8575    8.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5448   10.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174    9.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  6  0  0  0
  2 46  1  0  0  0  0
 43  3  1  1  0  0  0
 48  3  1  1  0  0  0
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 54  5  1  6  0  0  0
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 55 11  1  1  0  0  0
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 17 66  1  0  0  0  0
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 21 22  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 37  1  6  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 40  1  1  0  0  0
 32 38  1  1  0  0  0
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 35 39  2  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  1  0  0  0
 54 55  1  0  0  0  0
 55 57  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  1  0  0  0  0
 58 64  1  1  0  0  0
 59 61  1  0  0  0  0
 61 63  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 70  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  1  0  0  0
 26 72  1  6  0  0  0
 22 73  1  6  0  0  0
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 25 75  1  6  0  0  0
 24 76  1  1  0  0  0
M  END
>  <Mol_ID> (2,498)
5350

>  <Formula> (2,498)
C51H82O20

>  <MolWeight> (2,498)
1015.18478

>  <Cat> (2,498)
S3279

>  <Name> (2,498)
Polyphyllin B (Formosanin C)

>  <Synonyms> (2,498)
FC

>  <Target> (2,498)
Anti-infection

>  <Form> (2,498)
free base

>  <CAS> (2,498)
50773-42-7

>  <URL> (2,498)
http://www.selleckchem.com/products/polyphyllin-b-formosanin-c-.html

$$$$

csChFnd80/01142513072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.3668    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5793    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0353    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 16  1  1  0  0  0
  2 17  1  6  0  0  0
  9 18  1  0  0  0  0
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 11 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,499)
5351

>  <Formula> (2,499)
C15H18O2

>  <MolWeight> (2,499)
230.30222

>  <Cat> (2,499)
S3280

>  <Name> (2,499)
Linderene

>  <Synonyms> (2,499)
Lindenenol

>  <Target> (2,499)
Bacterial

>  <Form> (2,499)
free base

>  <CAS> (2,499)
26146-27-0

>  <URL> (2,499)
http://www.selleckchem.com/products/linderene.html

$$$$

csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,500)
5354

>  <Formula> (2,500)
C14H14O4

>  <MolWeight> (2,500)
246.25856

>  <Cat> (2,500)
S3283

>  <Name> (2,500)
Marmesin

>  <Synonyms> (2,500)
S-(+)-Marmesin, (+)-Marmesin, (S)-Marmesin

>  <Target> (2,500)
COX,Lipoxygenase

>  <Form> (2,500)
free base

>  <CAS> (2,500)
13849-08-6

>  <URL> (2,500)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/01142513072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5367    9.9111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4735   10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   12.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   11.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    8.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537    8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    6.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    6.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8166    7.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   12.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5623    9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8892    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    6.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803    7.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   11.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 23 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  1  0  0  0
  2 37  1  6  0  0  0
  4 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,501)
5355

>  <Formula> (2,501)
C27H34O12

>  <MolWeight> (2,501)
550.55166

>  <Cat> (2,501)
S3284

>  <Name> (2,501)
Tracheloside

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
ERK,phosphatase

>  <Form> (2,501)
free base

>  <CAS> (2,501)
33464-71-0

>  <URL> (2,501)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/01142513072D

 49 54  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    6.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496   13.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   15.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   14.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6973    9.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   11.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   13.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   15.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 16 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  3 37  1  1  0  0  0
 17 38  1  1  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
 32 41  1  1  0  0  0
  2 42  1  6  0  0  0
  4 43  1  6  0  0  0
 15 44  1  6  0  0  0
 19 45  1  6  0  0  0
 24 46  1  6  0  0  0
 27 47  1  6  0  0  0
 31 48  1  6  0  0  0
 16 49  1  6  0  0  0
M  END
>  <Mol_ID> (2,502)
5357

>  <Formula> (2,502)
C36H58O10

>  <MolWeight> (2,502)
650.83972

>  <Cat> (2,502)
S3287

>  <Name> (2,502)
Rosamultin

>  <Synonyms> (2,502)
N/A

>  <Target> (2,502)
Apoptosis related,HIV Protease

>  <Form> (2,502)
free base

>  <CAS> (2,502)
88515-58-6

>  <URL> (2,502)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/01142513072D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (2,503)
5360

>  <Formula> (2,503)
C17H24O2

>  <MolWeight> (2,503)
260.37126

>  <Cat> (2,503)
S3292

>  <Name> (2,503)
Falcarindiol

>  <Synonyms> (2,503)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (2,503)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (2,503)
free base

>  <CAS> (2,503)
225110-25-8

>  <URL> (2,503)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3462    6.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9539    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    6.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,504)
5361

>  <Formula> (2,504)
C17H24O11

>  <MolWeight> (2,504)
404.36586

>  <Cat> (2,504)
S3293

>  <Name> (2,504)
Gardenoside

>  <Synonyms> (2,504)
N/A

>  <Target> (2,504)
Interleukins,NF-¦ÊB,P2 Receptor,TNF-alpha

>  <Form> (2,504)
free base

>  <CAS> (2,504)
24512-62-7

>  <URL> (2,504)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    8.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   11.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    8.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   10.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    9.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   12.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    9.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   10.5923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0931    7.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    8.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    9.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    6.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    6.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    7.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384    9.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   11.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   10.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   12.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589   11.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 19  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
 20  7  1  6  0  0  0
  8 27  1  0  0  0  0
  9 23  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 20  1  0  0  0  0
 18 25  1  1  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,505)
5363

>  <Formula> (2,505)
C21H22O11

>  <MolWeight> (2,505)
450.39278

>  <Cat> (2,505)
S3295

>  <Name> (2,505)
Taxifolin 7-rhamnoside

>  <Synonyms> (2,505)
TR, Taxifolin 7-O-rhamnoside, Taxifolin 7-O-¦Á-L-rhamnoside

>  <Target> (2,505)
Bacterial

>  <Form> (2,505)
free base

>  <CAS> (2,505)
137592-12-2

>  <URL> (2,505)
http://www.selleckchem.com/products/taxifolin-7-rhamnoside.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,506)
5364

>  <Formula> (2,506)
C16H12O6

>  <MolWeight> (2,506)
300.26288

>  <Cat> (2,506)
S3296

>  <Name> (2,506)
Hispidulin

>  <Synonyms> (2,506)
Dinatin

>  <Target> (2,506)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (2,506)
free base

>  <CAS> (2,506)
1447-88-7

>  <URL> (2,506)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
5366

>  <Formula> (2,507)
C12H16N2O

>  <MolWeight> (2,507)
204.26824

>  <Cat> (2,507)
S3298

>  <Name> (2,507)
Caulophylline (N-Methylcytisine)

>  <Synonyms> (2,507)
Caulophyllin, NMC

>  <Target> (2,507)
AChR,I¦ÊB/IKK,NF-¦ÊB,Peroxidases

>  <Form> (2,507)
free base

>  <CAS> (2,507)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (2,507)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
5368

>  <Formula> (2,508)
C25H24O12

>  <MolWeight> (2,508)
516.45086

>  <Cat> (2,508)
S3301

>  <Name> (2,508)
Cynarin

>  <Synonyms> (2,508)
Cynarine

>  <Target> (2,508)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (2,508)
free base

>  <CAS> (2,508)
30964-13-7

>  <URL> (2,508)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,509)
5373

>  <Formula> (2,509)
C16H12O5

>  <MolWeight> (2,509)
284.26348

>  <Cat> (2,509)
S3307

>  <Name> (2,509)
Galangin 3-methyl ether

>  <Synonyms> (2,509)
3-O-Methylgalangin, 3-Methylgalangin

>  <Target> (2,509)
Fungal

>  <Form> (2,509)
free base

>  <CAS> (2,509)
6665-74-3

>  <URL> (2,509)
http://www.selleckchem.com/products/galangin-3-methyl-ether.html

$$$$

csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,510)
5374

>  <Formula> (2,510)
C13H12O9

>  <MolWeight> (2,510)
312.22898

>  <Cat> (2,510)
S3308

>  <Name> (2,510)
Caftaric acid

>  <Synonyms> (2,510)
CA, Caffeoyl tartaric acid

>  <Target> (2,510)
Anti-infection

>  <Form> (2,510)
free base

>  <CAS> (2,510)
67879-58-7

>  <URL> (2,510)
http://www.selleckchem.com/products/caftaric-acid.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,511)
5377

>  <Formula> (2,511)
C12H6Cl2O2

>  <MolWeight> (2,511)
253.08084

>  <Cat> (2,511)
S6570

>  <Name> (2,511)
TPI-1

>  <Synonyms> (2,511)
Tyrosine Phosphatase Inhibitor 1

>  <Target> (2,511)
phosphatase

>  <Form> (2,511)
free base

>  <CAS> (2,511)
79756-69-7

>  <URL> (2,511)
http://www.selleckchem.com/products/tpi-1.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,512)
5378

>  <Formula> (2,512)
C16H15NO4

>  <MolWeight> (2,512)
285.2946

>  <Cat> (2,512)
S6597

>  <Name> (2,512)
TLR2-IN-C29

>  <Synonyms> (2,512)
C29

>  <Target> (2,512)
TLR

>  <Form> (2,512)
free base

>  <CAS> (2,512)
363600-92-4

>  <URL> (2,512)
http://www.selleckchem.com/products/tlr2-in-c29.html

$$$$

csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744    2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
  2 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
5380

>  <Formula> (2,513)
C14H19N5O4S

>  <MolWeight> (2,513)
353.39676

>  <Cat> (2,513)
S6664

>  <Name> (2,513)
Gefapixant

>  <Synonyms> (2,513)
AF-219, MK-7264, R1646,RG-1646,RO 4926219

>  <Target> (2,513)
P2 Receptor

>  <Form> (2,513)
free base

>  <CAS> (2,513)
1015787-98-0

>  <URL> (2,513)
http://www.selleckchem.com/products/gefapixant.html

$$$$

csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,514)
5381

>  <Formula> (2,514)
C27H33ClN2O4

>  <MolWeight> (2,514)
485.01492

>  <Cat> (2,514)
S6760

>  <Name> (2,514)
LM22B-10

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Akt,ERK,Trk receptor

>  <Form> (2,514)
free base

>  <CAS> (2,514)
342777-54-2

>  <URL> (2,514)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,515)
5382

>  <Formula> (2,515)
C20H15F3N8

>  <MolWeight> (2,515)
424.3819096

>  <Cat> (2,515)
S6762

>  <Name> (2,515)
Bozitinib (PLB-1001)

>  <Synonyms> (2,515)
CBT-101, APL-101, CBI-3103

>  <Target> (2,515)
c-Met

>  <Form> (2,515)
free base

>  <CAS> (2,515)
1440964-89-5

>  <URL> (2,515)
http://www.selleckchem.com/products/bozitinib.html

$$$$

csChFnd80/01142513072D

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  6  3  1  0  0  0  0
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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,516)
5383

>  <Formula> (2,516)
C10H6N2O3S2

>  <MolWeight> (2,516)
266.29624

>  <Cat> (2,516)
S6801

>  <Name> (2,516)
AKOS B018304

>  <Synonyms> (2,516)
N/A

>  <Target> (2,516)
Antiviral

>  <Form> (2,516)
free base

>  <CAS> (2,516)
6308-22-1

>  <URL> (2,516)
http://www.selleckchem.com/products/akos-b018304.html

$$$$

csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,517)
5384

>  <Formula> (2,517)
C11H15NO3

>  <MolWeight> (2,517)
209.2417

>  <Cat> (2,517)
S6802

>  <Name> (2,517)
Etosalamide

>  <Synonyms> (2,517)
Ethosalamide

>  <Target> (2,517)
Anti-infection

>  <Form> (2,517)
free base

>  <CAS> (2,517)
15302-15-5

>  <URL> (2,517)
http://www.selleckchem.com/products/etosalamide.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,518)
5388

>  <Formula> (2,518)
C20H20N2O

>  <MolWeight> (2,518)
304.3856

>  <Cat> (2,518)
S6845

>  <Name> (2,518)
GRL0617

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
DUB,SARS-CoV

>  <Form> (2,518)
free base

>  <CAS> (2,518)
1093070-16-6

>  <URL> (2,518)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/01142513072D

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  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 19 27  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 30 31  1  0  0  0  0
 26 30  1  0  0  0  0
 18 27  1  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
5390

>  <Formula> (2,519)
C24H28N6O

>  <MolWeight> (2,519)
416.51872

>  <Cat> (2,519)
S6850

>  <Name> (2,519)
NE 52-QQ57

>  <Synonyms> (2,519)
N/A

>  <Target> (2,519)
cAMP,COX,GPR,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (2,519)
free base

>  <CAS> (2,519)
1401728-56-0

>  <URL> (2,519)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

csChFnd80/01142513072D

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   20.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0459    2.5326    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.8731    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0813    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9615    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369    4.0299    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7222   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
5394

>  <Formula> (2,520)
C5H7N6NaO5S

>  <MolWeight> (2,520)
286.20105

>  <Cat> (2,520)
S6854

>  <Name> (2,520)
Triazavirin

>  <Synonyms> (2,520)
TZV, Riamilovir

>  <Target> (2,520)
DNA/RNA Synthesis,Influenza Virus,Nucleoside Analog/Antimetabolite

>  <Form> (2,520)
free base

>  <CAS> (2,520)
928659-17-0

>  <URL> (2,520)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/01142513072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,521)
5395

>  <Formula> (2,521)
C13H26O4

>  <MolWeight> (2,521)
246.34314

>  <Cat> (2,521)
S6867

>  <Name> (2,521)
Glyceryl monocaprate (Monocaprin)

>  <Synonyms> (2,521)
Glyceryl caprate

>  <Target> (2,521)
Antiviral,Bacterial

>  <Form> (2,521)
free base

>  <CAS> (2,521)
26402-22-2

>  <URL> (2,521)
http://www.selleckchem.com/products/monocaprin.html

$$$$

csChFnd80/01142513072D

 46 48  0  0  0  0  0  0  0  0999 V2000
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   10.2228   11.8376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1106    4.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 28  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (2,522)
5396

>  <Formula> (2,522)
C29H35F3N8O5S

>  <MolWeight> (2,522)
664.6990096

>  <Cat> (2,522)
S6868

>  <Name> (2,522)
Alflutinib (AST2818) mesylate

>  <Synonyms> (2,522)
Furmonertinib mesylate

>  <Target> (2,522)
EGFR,P450 (e.g. CYP17)

>  <Form> (2,522)
mesylate

>  <CAS> (2,522)
2130958-55-1

>  <URL> (2,522)
https://www.selleckchem.com/products/alflutinib-ast2818-mesylate.html

$$$$

csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 27 36  2  0  0  0  0
 27 37  1  0  0  0  0
 29 38  1  0  0  0  0
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 35 40  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,523)
5397

>  <Formula> (2,523)
C31H29FN4O5

>  <MolWeight> (2,523)
556.5841632

>  <Cat> (2,523)
S6870

>  <Name> (2,523)
Ningetinib

>  <Synonyms> (2,523)
CT-053, DE-120, CT053PTSA

>  <Target> (2,523)
Axl,c-Met,VEGFR

>  <Form> (2,523)
free base

>  <CAS> (2,523)
1394820-69-9

>  <URL> (2,523)
http://www.selleckchem.com/products/ningetinib.html

$$$$

csChFnd80/01142513072D

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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4390    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
5404

>  <Formula> (2,524)
C19H15ClN4O

>  <MolWeight> (2,524)
350.8016

>  <Cat> (2,524)
S6888

>  <Name> (2,524)
SEL201

>  <Synonyms> (2,524)
SLV-2436, SEL201-88

>  <Target> (2,524)
MNK

>  <Form> (2,524)
free base

>  <CAS> (2,524)
2095704-43-9

>  <URL> (2,524)
http://www.selleckchem.com/products/sel201.html

$$$$

csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,525)
5405

>  <Formula> (2,525)
C5H6O4

>  <MolWeight> (2,525)
130.09874

>  <Cat> (2,525)
S6889

>  <Name> (2,525)
Monomethyl Fumarate

>  <Synonyms> (2,525)
MMF, Monomethylfumarate, Fumaric acid monomethyl ester, Methyl hydrogen fumarate

>  <Target> (2,525)
Apoptosis related,Autophagy,GPR

>  <Form> (2,525)
free base

>  <CAS> (2,525)
2756-87-8

>  <URL> (2,525)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  1  0  0  0  0
 25 37  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
5409

>  <Formula> (2,526)
C33H36N2O3

>  <MolWeight> (2,526)
508.65054

>  <Cat> (2,526)
S6905

>  <Name> (2,526)
MCP110

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
Raf,Ras

>  <Form> (2,526)
free base

>  <CAS> (2,526)
521310-51-0

>  <URL> (2,526)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  4 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,527)
5413

>  <Formula> (2,527)
C23H24FN5O2

>  <MolWeight> (2,527)
421.4673632

>  <Cat> (2,527)
S7321

>  <Name> (2,527)
FIPI

>  <Synonyms> (2,527)
5-Fluoro-2-indolyl deschlorohalopemide

>  <Target> (2,527)
Phospholipase (e.g. PLA)

>  <Form> (2,527)
free base

>  <CAS> (2,527)
939055-18-2

>  <URL> (2,527)
http://www.selleckchem.com/products/fipi.html

$$$$

csChFnd80/01142513072D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,528)
5414

>  <Formula> (2,528)
C22H26N2O4

>  <MolWeight> (2,528)
382.45284

>  <Cat> (2,528)
S7394

>  <Name> (2,528)
MDL-28170

>  <Synonyms> (2,528)
Calpain Inhibitor III

>  <Target> (2,528)
Cysteine Protease

>  <Form> (2,528)
free base

>  <CAS> (2,528)
88191-84-8

>  <URL> (2,528)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,529)
5415

>  <Formula> (2,529)
C15H15FN6O2S2

>  <MolWeight> (2,529)
394.4470032

>  <Cat> (2,529)
S7773

>  <Name> (2,529)
CDKI-73

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
CDK

>  <Form> (2,529)
free base

>  <CAS> (2,529)
1421693-22-2

>  <URL> (2,529)
http://www.selleckchem.com/products/cdki-73.html

$$$$

csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,530)
5416

>  <Formula> (2,530)
C27H32ClN5O3

>  <MolWeight> (2,530)
510.02768

>  <Cat> (2,530)
S7803

>  <Name> (2,530)
GSK484 HCl

>  <Synonyms> (2,530)
GSK484 hydrochloride

>  <Target> (2,530)
PAD

>  <Form> (2,530)
hydrochloride

>  <CAS> (2,530)
1652591-81-5

>  <URL> (2,530)
http://www.selleckchem.com/products/gsk484-hcl.html

$$$$

csChFnd80/01142513072D

 50 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,531)
5418

>  <Formula> (2,531)
C41H52N4O4S

>  <MolWeight> (2,531)
696.94098

>  <Cat> (2,531)
S8512

>  <Name> (2,531)
Cenicriviroc (TAK-652)

>  <Synonyms> (2,531)
CVC, TBR-652

>  <Target> (2,531)
CCR,HIV

>  <Form> (2,531)
free base

>  <CAS> (2,531)
497223-25-3

>  <URL> (2,531)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,532)
5419

>  <Formula> (2,532)
C19H16N2O2S

>  <MolWeight> (2,532)
336.40754

>  <Cat> (2,532)
S8543

>  <Name> (2,532)
ARN-3236

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
Apoptosis related,SIK

>  <Form> (2,532)
free base

>  <CAS> (2,532)
1613710-01-2

>  <URL> (2,532)
http://www.selleckchem.com/products/arn-3236.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,533)
5426

>  <Formula> (2,533)
C20H17F2N5O2

>  <MolWeight> (2,533)
397.3780864

>  <Cat> (2,533)
S8845

>  <Name> (2,533)
GSK3145095

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
RIP kinase

>  <Form> (2,533)
free base

>  <CAS> (2,533)
1622849-43-7

>  <URL> (2,533)
http://www.selleckchem.com/products/gsk3145095.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,534)
5428

>  <Formula> (2,534)
C26H16ClF9N2O2

>  <MolWeight> (2,534)
594.8560688

>  <Cat> (2,534)
S8905

>  <Name> (2,534)
MYCi361

>  <Synonyms> (2,534)
NUCC-0196361

>  <Target> (2,534)
Myc

>  <Form> (2,534)
free base

>  <CAS> (2,534)
2289690-31-7

>  <URL> (2,534)
http://www.selleckchem.com/products/myci361.html

$$$$

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M  END
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S8906

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MYCi975

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NUCC-0200975

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Myc

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free base

>  <CAS> (2,535)
2289691-01-4

>  <URL> (2,535)
http://www.selleckchem.com/products/myci975.html

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>  <Formula> (2,536)
C23H25F3N4O3

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462.4648096

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S8916

>  <Name> (2,536)
BI-3406

>  <Synonyms> (2,536)
N/A

>  <Target> (2,536)
Ras

>  <Form> (2,536)
free base

>  <CAS> (2,536)
2230836-55-0

>  <URL> (2,536)
http://www.selleckchem.com/products/bi-3406.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,537)
5433

>  <Formula> (2,537)
C24H29F3N4O6

>  <MolWeight> (2,537)
526.5054696

>  <Cat> (2,537)
S8931

>  <Name> (2,537)
SB290157 trifluoroacetate

>  <Synonyms> (2,537)
N/A

>  <Target> (2,537)
Complement System

>  <Form> (2,537)
trifluoroacetate

>  <CAS> (2,537)
1140525-25-2

>  <URL> (2,537)
https://www.selleckchem.com/products/sb290157-tfa.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,538)
5436

>  <Formula> (2,538)
C23H26N6O2S

>  <MolWeight> (2,538)
450.55654

>  <Cat> (2,538)
S8974

>  <Name> (2,538)
GSK2795039

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
Apoptosis related,NADPH-oxidase,ROS

>  <Form> (2,538)
free base

>  <CAS> (2,538)
1415925-18-6

>  <URL> (2,538)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,539)
5440

>  <Formula> (2,539)
C38H47O7PS

>  <MolWeight> (2,539)
678.814341

>  <Cat> (2,539)
S8978

>  <Name> (2,539)
Mitoquinone (MitoQ10) mesylate

>  <Synonyms> (2,539)
MitoQ, Mitoubiquinone

>  <Target> (2,539)
ROS

>  <Form> (2,539)
mesylate

>  <CAS> (2,539)
845959-50-4

>  <URL> (2,539)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

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csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,540)
5442

>  <Formula> (2,540)
C19H23FN2O3S

>  <MolWeight> (2,540)
378.4609232

>  <Cat> (2,540)
S8992

>  <Name> (2,540)
RBN012759

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
PARP

>  <Form> (2,540)
free base

>  <CAS> (2,540)
2360851-29-0

>  <URL> (2,540)
http://www.selleckchem.com/products/rbn012759.html

$$$$

csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,541)
5443

>  <Formula> (2,541)
C15H11FN2

>  <MolWeight> (2,541)
238.2596432

>  <Cat> (2,541)
S8997

>  <Name> (2,541)
680C91

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
IDO/TDO

>  <Form> (2,541)
free base

>  <CAS> (2,541)
163239-22-3

>  <URL> (2,541)
http://www.selleckchem.com/products/680c91.html

$$$$

csChFnd80/01142513072D

 30 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,542)
5445

>  <Formula> (2,542)
C22H13FN2O5

>  <MolWeight> (2,542)
404.3474232

>  <Cat> (2,542)
S9602

>  <Name> (2,542)
Elraglusib

>  <Synonyms> (2,542)
9-ing-41

>  <Target> (2,542)
Apoptosis related,GSK-3

>  <Form> (2,542)
free base

>  <CAS> (2,542)
1034895-42-5

>  <URL> (2,542)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,543)
5449

>  <Formula> (2,543)
C18H32O3

>  <MolWeight> (2,543)
296.44488

>  <Cat> (2,543)
S9611

>  <Name> (2,543)
ABTL-0812

>  <Synonyms> (2,543)
¦Á-Hydroxylinoleic acid

>  <Target> (2,543)
Akt,Autophagy,mTOR,ROS

>  <Form> (2,543)
free base

>  <CAS> (2,543)
57818-44-7

>  <URL> (2,543)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 29 32  1  0  0  0  0
  9 33  1  0  0  0  0
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M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  END
>  <Mol_ID> (2,544)
5450

>  <Formula> (2,544)
C21H13ClD3F3N4O3

>  <MolWeight> (2,544)
467.843434934

>  <Cat> (2,544)
S9621

>  <Name> (2,544)
Donafenib (Sorafenib D3)

>  <Synonyms> (2,544)
Bay 43-9006 D3, CM-4307

>  <Target> (2,544)
Raf,VEGFR

>  <Form> (2,544)
free base

>  <CAS> (2,544)
1130115-44-4

>  <URL> (2,544)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

csChFnd80/01142513072D

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 14 15  2  0  0  0  0
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 24 28  1  0  0  0  0
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 29 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,545)
5457

>  <Formula> (2,545)
C27H27F2N5O3

>  <MolWeight> (2,545)
507.5317864

>  <Cat> (2,545)
S9660

>  <Name> (2,545)
Remibrutinib (LOU064)

>  <Synonyms> (2,545)
N/A

>  <Target> (2,545)
BTK,Interleukins

>  <Form> (2,545)
free base

>  <CAS> (2,545)
1787294-07-8

>  <URL> (2,545)
http://www.selleckchem.com/products/remibrutinib-lou064.html

$$$$

csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
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  2 10  1  0  0  0  0
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 15  7  1  1  0  0  0
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M  END
>  <Mol_ID> (2,546)
5458

>  <Formula> (2,546)
C28H40N6O

>  <MolWeight> (2,546)
476.6568

>  <Cat> (2,546)
S9662

>  <Name> (2,546)
UNC2025

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
Axl,c-Kit,c-Met,FLT3,Mertk,Trk receptor,Tyro3

>  <Form> (2,546)
free base

>  <CAS> (2,546)
1429881-91-3

>  <URL> (2,546)
http://www.selleckchem.com/products/unc2025.html

$$$$

csChFnd80/01142513072D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  7  2  0  0  0  0
  7 13  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,547)
5459

>  <Formula> (2,547)
C24H16Cl2O7

>  <MolWeight> (2,547)
487.28564

>  <Cat> (2,547)
S9687

>  <Name> (2,547)
H2DCFDA

>  <Synonyms> (2,547)
DCFH-DA, 2',7'-Dichlorodihydrofluorescein diacetate

>  <Target> (2,547)
ROS

>  <Form> (2,547)
free base

>  <CAS> (2,547)
4091-99-0

>  <URL> (2,547)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/01142513072D

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   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,548)
5465

>  <Formula> (2,548)
C20H32N6O12S2

>  <MolWeight> (2,548)
612.63108

>  <Cat> (2,548)
S3743

>  <Name> (2,548)
Oxiglutatione

>  <Synonyms> (2,548)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,548)
Others

>  <Form> (2,548)
Free Base

>  <CAS> (2,548)
27025-41-8

>  <URL> (2,548)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/01142513072D

 44 49  0  0  0  0  0  0  0  0999 V2000
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    1.8439    5.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    9.3165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2861    6.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,549)
5466

>  <Formula> (2,549)
C34H32ClFeN4O4

>  <MolWeight> (2,549)
651.94028

>  <Cat> (2,549)
S5645

>  <Name> (2,549)
Hemin

>  <Synonyms> (2,549)
protohemin

>  <Target> (2,549)
Heme Oxygenase

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
16009-13-5

>  <URL> (2,549)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    9.6788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  2  0  0  0  0
  5  3  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
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M  END
>  <Mol_ID> (2,550)
5473

>  <Formula> (2,550)
C22H22N2O2

>  <MolWeight> (2,550)
346.42228

>  <Cat> (2,550)
S0515

>  <Name> (2,550)
PLpro inhibitor

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
DUB,SARS-CoV

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
1093070-14-4

>  <URL> (2,550)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/01142513072D

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    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    9.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
5475

>  <Formula> (2,551)
C13H12ClNO3

>  <MolWeight> (2,551)
265.69228

>  <Cat> (2,551)
S0524

>  <Name> (2,551)
A2793

>  <Synonyms> (2,551)
Ethyl [(5-Chloroquinolin-8-yl)oxy]acetate

>  <Target> (2,551)
Potassium Channel

>  <Form> (2,551)
Free Base

>  <CAS> (2,551)
88349-90-0

>  <URL> (2,551)
https://www.selleckchem.com/products/a2793.html

$$$$

csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.7324    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
5477

>  <Formula> (2,552)
C13H8N2OS

>  <MolWeight> (2,552)
240.28042

>  <Cat> (2,552)
S0539

>  <Name> (2,552)
BTZO-1

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
Apoptosis related,MIF

>  <Form> (2,552)
Free Base

>  <CAS> (2,552)
99420-15-2

>  <URL> (2,552)
https://www.selleckchem.com/products/btzo-1.html

$$$$

csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8715    4.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    6.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    4.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
5479

>  <Formula> (2,553)
C12H13ClN2O3

>  <MolWeight> (2,553)
268.69622

>  <Cat> (2,553)
S0541

>  <Name> (2,553)
Dazoxiben hydrochloride

>  <Synonyms> (2,553)
Dazoxiben HCl

>  <Target> (2,553)
P450 (e.g. CYP17),PGES,Prostaglandin Receptor

>  <Form> (2,553)
Hydrochloride

>  <CAS> (2,553)
74226-22-5

>  <URL> (2,553)
https://www.selleckchem.com/products/dazoxiben.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3593    5.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    9.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    7.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    4.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    6.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    4.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1845    3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    7.8716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9894    5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    8.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   10.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    8.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   11.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   10.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   12.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941   11.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   12.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6641    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6643    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 12  5  1  6  0  0  0
  5 13  1  0  0  0  0
  8  6  1  1  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,554)
5480

>  <Formula> (2,554)
C28H27N3O4

>  <MolWeight> (2,554)
469.53168

>  <Cat> (2,554)
S0547

>  <Name> (2,554)
HCH6-1

>  <Synonyms> (2,554)
N/A

>  <Target> (2,554)
FPR

>  <Form> (2,554)
Free Base

>  <CAS> (2,554)
1435265-06-7

>  <URL> (2,554)
https://www.selleckchem.com/products/hch6-1.html

$$$$

csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   19.3627    2.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6764    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9416    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1536    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,555)
5483

>  <Formula> (2,555)
C20H18ClN3O6

>  <MolWeight> (2,555)
431.82642

>  <Cat> (2,555)
S0729

>  <Name> (2,555)
TP0463518

>  <Synonyms> (2,555)
N/A

>  <Target> (2,555)
HIF

>  <Form> (2,555)
Free Base

>  <CAS> (2,555)
1558021-37-6

>  <URL> (2,555)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/01142513072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.8496   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    6.2830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    6.2830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    6.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    9.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    8.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,556)
5485

>  <Formula> (2,556)
C15H21Cl3N2O

>  <MolWeight> (2,556)
351.69904

>  <Cat> (2,556)
S0741

>  <Name> (2,556)
A2764 dihydrochloride

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
Potassium Channel

>  <Form> (2,556)
Dihydrochloride

>  <CAS> (2,556)
861038-72-4

>  <URL> (2,556)
https://www.selleckchem.com/products/a2764-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.1741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4138    3.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8062    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,557)
5487

>  <Formula> (2,557)
C16H15N3O

>  <MolWeight> (2,557)
265.3098

>  <Cat> (2,557)
S0759

>  <Name> (2,557)
FPL 62064

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
COX,Lipoxygenase

>  <Form> (2,557)
Free Base

>  <CAS> (2,557)
103141-09-9

>  <URL> (2,557)
https://www.selleckchem.com/products/fpl-62064.html

$$$$

csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6508    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5202    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,558)
5488

>  <Formula> (2,558)
C21H18N2O

>  <MolWeight> (2,558)
314.38042

>  <Cat> (2,558)
S0765

>  <Name> (2,558)
MAZ51

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
Akt,Apoptosis related,GSK-3,Rho,VEGFR

>  <Form> (2,558)
Free Base

>  <CAS> (2,558)
163655-37-6

>  <URL> (2,558)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.3771    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6435    4.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8566    4.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4325    4.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4325    6.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8566    6.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8022    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6442    7.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6189    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2172    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6435    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
 17  2  1  0  0  0  0
  2  5  1  0  0  0  0
 25  3  1  0  0  0  0
 13  4  1  0  0  0  0
 22  4  2  0  0  0  0
  5 16  2  0  0  0  0
 11  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 24  1  1  0  0  0
 12  8  1  0  0  0  0
  8 26  1  6  0  0  0
  9 21  1  6  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  1  0  0  0
 14 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  6  0  0  0
 19 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 23 19  1  0  0  0  0
 28 20  1  0  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 21 23  1  0  0  0  0
 33 25  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,559)
5492

>  <Formula> (2,559)
C22H28O11

>  <MolWeight> (2,559)
468.45112

>  <Cat> (2,559)
S9029

>  <Name> (2,559)
Prim-o-glucosylcimifugin

>  <Synonyms> (2,559)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (2,559)
COX,NOS

>  <Form> (2,559)
Free Base

>  <CAS> (2,559)
80681-45-4

>  <URL> (2,559)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/01142513072D

 59 65  0  0  0  0  0  0  0  0999 V2000
   10.9152    9.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9152    8.4079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1296    7.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3369    9.8079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1296   10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5584    7.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7727    8.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7727    9.8079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5584   10.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9800   10.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9800   11.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5584   11.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,560)
5494

>  <Formula> (2,560)
C42H66O14

>  <MolWeight> (2,560)
794.96504

>  <Cat> (2,560)
S9037

>  <Name> (2,560)
Tenacissoside H

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
Immunology & Inflammation related

>  <Form> (2,560)
Free Base

>  <CAS> (2,560)
191729-45-0

>  <URL> (2,560)
https://www.selleckchem.com/products/tenacissoside-h.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,561)
5495

>  <Formula> (2,561)
C48H78O18

>  <MolWeight> (2,561)
943.12212

>  <Cat> (2,561)
S9074

>  <Name> (2,561)
Buddlejasaponin IVb

>  <Synonyms> (2,561)
Saikosaponin 1b

>  <Target> (2,561)
Immunology & Inflammation related

>  <Form> (2,561)
Free Base

>  <CAS> (2,561)
152580-79-5

>  <URL> (2,561)
https://www.selleckchem.com/products/buddlejasaponin-ivb.html

$$$$

csChFnd80/01142513072D

 70 77  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,562)
5496

>  <Formula> (2,562)
C48H76O19

>  <MolWeight> (2,562)
957.10564

>  <Cat> (2,562)
S9103

>  <Name> (2,562)
Ginsenoside Ro

>  <Synonyms> (2,562)
Chikusetsusaponin V

>  <Target> (2,562)
Others

>  <Form> (2,562)
Free Base

>  <CAS> (2,562)
34367-04-9

>  <URL> (2,562)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

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M  END
>  <Mol_ID> (2,563)
5497

>  <Formula> (2,563)
C30H52O26

>  <MolWeight> (2,563)
828.71828

>  <Cat> (2,563)
S9104

>  <Name> (2,563)
Maltopentaose

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
Others

>  <Form> (2,563)
Free Base

>  <CAS> (2,563)
34620-76-3

>  <URL> (2,563)
https://www.selleckchem.com/products/maltopentaose.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,564)
5498

>  <Formula> (2,564)
C29H36O15

>  <MolWeight> (2,564)
624.58714

>  <Cat> (2,564)
S9128

>  <Name> (2,564)
Isoacteoside

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
Immunology & Inflammation related

>  <Form> (2,564)
Free Base

>  <CAS> (2,564)
61303-13-7

>  <URL> (2,564)
https://www.selleckchem.com/products/isoacteoside.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,565)
5499

>  <Formula> (2,565)
C51H82O21

>  <MolWeight> (2,565)
1031.18418

>  <Cat> (2,565)
S9156

>  <Name> (2,565)
Chonglou Saponin VII

>  <Synonyms> (2,565)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (2,565)
GSK-3

>  <Form> (2,565)
Free Base

>  <CAS> (2,565)
68124-04-9

>  <URL> (2,565)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,566)
5500

>  <Formula> (2,566)
C26H40O8

>  <MolWeight> (2,566)
480.591

>  <Cat> (2,566)
S9157

>  <Name> (2,566)
Neoandrographolide

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Immunology & Inflammation related

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
27215-14-1

>  <URL> (2,566)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,567)
5501

>  <Formula> (2,567)
C35H56O8

>  <MolWeight> (2,567)
604.81434

>  <Cat> (2,567)
S9161

>  <Name> (2,567)
Ziyuglycoside II

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
Immunology & Inflammation related

>  <Form> (2,567)
Free Base

>  <CAS> (2,567)
35286-59-0

>  <URL> (2,567)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,568)
5502

>  <Formula> (2,568)
C28H34O14

>  <MolWeight> (2,568)
594.56116

>  <Cat> (2,568)
S9165

>  <Name> (2,568)
Poncirin

>  <Synonyms> (2,568)
Isosakuranetin-7-neohesperidoside

>  <Target> (2,568)
Immunology & Inflammation related

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
14941-08-3

>  <URL> (2,568)
https://www.selleckchem.com/products/poncirin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,569)
5503

>  <Formula> (2,569)
C59H96O27

>  <MolWeight> (2,569)
1237.37734

>  <Cat> (2,569)
S9175

>  <Name> (2,569)
Macranthoidin A

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
Immunology & Inflammation related

>  <Form> (2,569)
Free Base

>  <CAS> (2,569)
140360-29-8

>  <URL> (2,569)
https://www.selleckchem.com/products/macranthoidin-a.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,570)
5504

>  <Formula> (2,570)
C21H24O6

>  <MolWeight> (2,570)
372.41166

>  <Cat> (2,570)
S9187

>  <Name> (2,570)
Phillygenin

>  <Synonyms> (2,570)
Sylvatesmin

>  <Target> (2,570)
LDL

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
487-39-8

>  <URL> (2,570)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,571)
5505

>  <Formula> (2,571)
C16H12O5

>  <MolWeight> (2,571)
284.26348

>  <Cat> (2,571)
S9198

>  <Name> (2,571)
Obtusifolin

>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
Aldose Reductase

>  <Form> (2,571)
Free Base

>  <CAS> (2,571)
477-85-0

>  <URL> (2,571)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,572)
5506

>  <Formula> (2,572)
C21H22O5

>  <MolWeight> (2,572)
354.39638

>  <Cat> (2,572)
S9203

>  <Name> (2,572)
Notopterol

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Immunology & Inflammation related

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
88206-46-6

>  <URL> (2,572)
https://www.selleckchem.com/products/notopterol.html

$$$$

csChFnd80/01142513072D

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M  END
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>  <MolWeight> (2,573)
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>  <Cat> (2,573)
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>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
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>  <Form> (2,573)
Free Base

>  <CAS> (2,573)
68406-26-8

>  <URL> (2,573)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/01142513072D

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>  <Formula> (2,574)
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>  <MolWeight> (2,574)
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>  <Cat> (2,574)
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>  <Synonyms> (2,574)
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>  <Target> (2,574)
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>  <Form> (2,574)
Free Base

>  <CAS> (2,574)
494753-69-4

>  <URL> (2,574)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,575)
5510

>  <Formula> (2,575)
C42H66O16

>  <MolWeight> (2,575)
826.96384

>  <Cat> (2,575)
S9216

>  <Name> (2,575)
Esculentoside A

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
Immunology & Inflammation related

>  <Form> (2,575)
Free Base

>  <CAS> (2,575)
65497-07-6

>  <URL> (2,575)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,576)
5511

>  <Formula> (2,576)
C38H54O19

>  <MolWeight> (2,576)
814.82396

>  <Cat> (2,576)
S9232

>  <Name> (2,576)
Crocin II

>  <Synonyms> (2,576)
Crocin B, Crocetin gentiobiosylglucosyl ester, Tricrocin

>  <Target> (2,576)
Others

>  <Form> (2,576)
Free Base

>  <CAS> (2,576)
55750-84-0

>  <URL> (2,576)
https://www.selleckchem.com/products/crocin-ii.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,577)
5512

>  <Formula> (2,577)
C19H16ClNO4

>  <MolWeight> (2,577)
357.78764

>  <Cat> (2,577)
S9237

>  <Name> (2,577)
Berberrubine

>  <Synonyms> (2,577)
Beroline, 9-Berberoline

>  <Target> (2,577)
Immunology & Inflammation related

>  <Form> (2,577)
Free Base

>  <CAS> (2,577)
15401-69-1

>  <URL> (2,577)
https://www.selleckchem.com/products/berberrubine.html

$$$$

csChFnd80/01142513072D

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  1 15  1  1  0  0  0
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  9 27  1  1  0  0  0
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M  END
>  <Mol_ID> (2,578)
5513

>  <Formula> (2,578)
C19H28O12

>  <MolWeight> (2,578)
448.41842

>  <Cat> (2,578)
S9244

>  <Name> (2,578)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (2,578)
Barlerin, ND01

>  <Target> (2,578)
NF-¦ÊB

>  <Form> (2,578)
Free Base

>  <CAS> (2,578)
57420-46-9

>  <URL> (2,578)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/01142513072D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,579)
5514

>  <Formula> (2,579)
C37H42N2O6

>  <MolWeight> (2,579)
610.73918

>  <Cat> (2,579)
S9247

>  <Name> (2,579)
Isoliensinine

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Immunology & Inflammation related

>  <Form> (2,579)
Free Base

>  <CAS> (2,579)
6817-41-0

>  <URL> (2,579)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,580)
5516

>  <Formula> (2,580)
C19H20O5

>  <MolWeight> (2,580)
328.3591

>  <Cat> (2,580)
S9264

>  <Name> (2,580)
Decursin

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
Immunology & Inflammation related

>  <Form> (2,580)
Free Base

>  <CAS> (2,580)
5928-25-6

>  <URL> (2,580)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,581)
5517

>  <Formula> (2,581)
C53H90O22

>  <MolWeight> (2,581)
1079.2685

>  <Cat> (2,581)
S9266

>  <Name> (2,581)
Ginsenoside Rc

>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
Immunology & Inflammation related

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
11021-14-0

>  <URL> (2,581)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

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>  <Mol_ID> (2,582)
5519

>  <Formula> (2,582)
C39H50O19

>  <MolWeight> (2,582)
822.8029

>  <Cat> (2,582)
S9269

>  <Name> (2,582)
Epmedin C

>  <Synonyms> (2,582)
Baohuoside VI

>  <Target> (2,582)
Others

>  <Form> (2,582)
Free Base

>  <CAS> (2,582)
110642-44-9 (119760-73-5)

>  <URL> (2,582)
https://www.selleckchem.com/products/epmedin-c.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,583)
5521

>  <Formula> (2,583)
C45H76O19

>  <MolWeight> (2,583)
921.07354

>  <Cat> (2,583)
S9273

>  <Name> (2,583)
Timosaponin BII

>  <Synonyms> (2,583)
Prototimosaponin AIII

>  <Target> (2,583)
Others

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
136656-07-0

>  <URL> (2,583)
https://www.selleckchem.com/products/timosaponin-bii.html

$$$$

csChFnd80/01142513072D

 68 76  0  0  0  0  0  0  0  0999 V2000
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 60 64  1  1  0  0  0
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M  END
>  <Mol_ID> (2,584)
5522

>  <Formula> (2,584)
C48H78O17

>  <MolWeight> (2,584)
927.12272

>  <Cat> (2,584)
S9278

>  <Name> (2,584)
Saikosaponin C

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
Antiviral

>  <Form> (2,584)
Free Base

>  <CAS> (2,584)
20736-08-7

>  <URL> (2,584)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  1  0  0  0
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M  END
>  <Mol_ID> (2,585)
5523

>  <Formula> (2,585)
C16H18O10

>  <MolWeight> (2,585)
370.30812

>  <Cat> (2,585)
S9296

>  <Name> (2,585)
Fraxin

>  <Synonyms> (2,585)
Fraxetin-8-O-glucoside

>  <Target> (2,585)
Immunology & Inflammation related

>  <Form> (2,585)
Free Base

>  <CAS> (2,585)
524-30-1

>  <URL> (2,585)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,586)
5524

>  <Formula> (2,586)
C52H86O22

>  <MolWeight> (2,586)
1063.22604

>  <Cat> (2,586)
S9300

>  <Name> (2,586)
Methylprotodioscin

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
Immunology & Inflammation related

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
54522-52-0

>  <URL> (2,586)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/01142513072D

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 39 42  1  0  0  0  0
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  2 92  1  6  0  0  0
M  END
>  <Mol_ID> (2,587)
5525

>  <Formula> (2,587)
C57H92O28

>  <MolWeight> (2,587)
1225.32358

>  <Cat> (2,587)
S9304

>  <Name> (2,587)
Platycodin D

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
Immunology & Inflammation related

>  <Form> (2,587)
Free Base

>  <CAS> (2,587)
58479-68-8

>  <URL> (2,587)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,588)
5526

>  <Formula> (2,588)
C22H26N2O4

>  <MolWeight> (2,588)
382.45284

>  <Cat> (2,588)
S9306

>  <Name> (2,588)
Corynoxeine

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
ERK

>  <Form> (2,588)
Free Base

>  <CAS> (2,588)
630-94-4

>  <URL> (2,588)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/01142513072D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 23  5  1  0  0  0  0
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 26  6  1  0  0  0  0
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 18  9  1  0  0  0  0
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 17 30  1  1  0  0  0
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 20 33  1  1  0  0  0
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M  END
>  <Mol_ID> (2,589)
5529

>  <Formula> (2,589)
C30H48O6

>  <MolWeight> (2,589)
504.69852

>  <Cat> (2,589)
S9386

>  <Name> (2,589)
Polygalacic acid

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
COX,MMP

>  <Form> (2,589)
Free Base

>  <CAS> (2,589)
22338-71-2

>  <URL> (2,589)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/01142513072D

 68 76  0  0  0  0  0  0  0  0999 V2000
   11.9083    6.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,590)
5531

>  <Formula> (2,590)
C41H28O27

>  <MolWeight> (2,590)
952.64482

>  <Cat> (2,590)
S9396

>  <Name> (2,590)
Geraniin

>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
TNF-alpha

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
60976-49-0

>  <URL> (2,590)
https://www.selleckchem.com/products/geraniin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,591)
5532

>  <Formula> (2,591)
C63H98O30

>  <MolWeight> (2,591)
1335.43422

>  <Cat> (2,591)
S9433

>  <Name> (2,591)
Tubeimoside II

>  <Synonyms> (2,591)
Tubeimoside B

>  <Target> (2,591)
Immunology & Inflammation related

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
115810-12-3

>  <URL> (2,591)
https://www.selleckchem.com/products/tubeimoside-ii.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,592)
5533

>  <Formula> (2,592)
C50H83NO21

>  <MolWeight> (2,592)
1034.18812

>  <Cat> (2,592)
S9444

>  <Name> (2,592)
Tomatine

>  <Synonyms> (2,592)
Lycopersicin

>  <Target> (2,592)
Fungal

>  <Form> (2,592)
Free Base

>  <CAS> (2,592)
17406-45-0

>  <URL> (2,592)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,593)
5536

>  <Formula> (2,593)
C11H16N4O4

>  <MolWeight> (2,593)
268.26914

>  <Cat> (2,593)
S9521

>  <Name> (2,593)
Pentostatin

>  <Synonyms> (2,593)
CI-825,Deoxycoformycin

>  <Target> (2,593)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (2,593)
Free Base

>  <CAS> (2,593)
53910-25-1

>  <URL> (2,593)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,594)
5539

>  <Formula> (2,594)
C18H17NO4S

>  <MolWeight> (2,594)
343.39688

>  <Cat> (2,594)
S0004

>  <Name> (2,594)
NOD-IN-1

>  <Synonyms> (2,594)
MDK19922

>  <Target> (2,594)
NOD

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
132819-92-2

>  <URL> (2,594)
https://www.selleckchem.com/products/nod-in-1-compound-4.html

$$$$

csChFnd80/01142513072D

 39 44  0  0  0  0  0  0  0  0999 V2000
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SIK

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2172617-15-9

>  <URL> (2,595)
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5542

>  <Formula> (2,596)
C22H23NO

>  <MolWeight> (2,596)
317.42412

>  <Cat> (2,596)
S0056

>  <Name> (2,596)
(E/Z)-BCI

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BCI, NSC 150117

>  <Target> (2,596)
Apoptosis related,phosphatase,ROS

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Free Base

>  <CAS> (2,596)
15982-84-0

>  <URL> (2,596)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-Inhibitor-bcl.html

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5543

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S0067

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ASK1-IN-1

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ASK

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Free Base

>  <CAS> (2,597)
1262041-49-5

>  <URL> (2,597)
https://www.selleckchem.com/products/gs-444217.html

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Potassium Channel

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Free Base

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325457-99-6

>  <URL> (2,598)
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  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
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 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
5549

>  <Formula> (2,599)
C18H12ClNO3

>  <MolWeight> (2,599)
325.74578

>  <Cat> (2,599)
S0141

>  <Name> (2,599)
NQ301

>  <Synonyms> (2,599)
N/A

>  <Target> (2,599)
CD markers,Prostaglandin Receptor

>  <Form> (2,599)
Free Base

>  <CAS> (2,599)
130089-98-4

>  <URL> (2,599)
https://www.selleckchem.com/products/nq301.html

$$$$

csChFnd80/01142513072D

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    0.0000    4.9149    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    0.0063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    4.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,600)
5550

>  <Formula> (2,600)
C11H6ClF2N3O

>  <MolWeight> (2,600)
269.6346464

>  <Cat> (2,600)
S0144

>  <Name> (2,600)
ICA 069673

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
Potassium Channel

>  <Form> (2,600)
Free Base

>  <CAS> (2,600)
582323-16-8

>  <URL> (2,600)
https://www.selleckchem.com/products/ica069673.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    4.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
5552

>  <Formula> (2,601)
C17H11Br2NO2

>  <MolWeight> (2,601)
421.08274

>  <Cat> (2,601)
S0146

>  <Name> (2,601)
Broxaldine

>  <Synonyms> (2,601)
Brobenzoxaldine, AL307

>  <Target> (2,601)
Anti-infection

>  <Form> (2,601)
Free Base

>  <CAS> (2,601)
3684-46-6

>  <URL> (2,601)
https://www.selleckchem.com/products/broxaldine.html

$$$$

csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.4446    8.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    3.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135    5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8797    4.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8795    9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
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 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,602)
5554

>  <Formula> (2,602)
C24H20N2O

>  <MolWeight> (2,602)
352.4284

>  <Cat> (2,602)
S0149

>  <Name> (2,602)
C-DIM5

>  <Synonyms> (2,602)
DIM-C-pPhOCH3

>  <Target> (2,602)
Apoptosis related,Nur77

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
33985-68-1

>  <URL> (2,602)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4973    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3614    6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,603)
5555

>  <Formula> (2,603)
C16H14IN3O2

>  <MolWeight> (2,603)
407.20573

>  <Cat> (2,603)
S0151

>  <Name> (2,603)
AG-1557

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
EGFR

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
189290-58-2

>  <URL> (2,603)
https://www.selleckchem.com/products/ag-1557.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,604)
5557

>  <Formula> (2,604)
C16H15FN2O4

>  <MolWeight> (2,604)
318.2997032

>  <Cat> (2,604)
S0153

>  <Name> (2,604)
SJ000291942

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
TGF-beta/Smad

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
425613-09-8

>  <URL> (2,604)
https://www.selleckchem.com/products/sj000291942.html

$$$$

csChFnd80/01142513072D

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>  <Target> (2,605)
AhR

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Free Base

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1032508-03-4

>  <URL> (2,605)
https://www.selleckchem.com/products/pdm11.html

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csChFnd80/01142513072D

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5564

>  <Formula> (2,606)
C14H10F3N5O2

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337.2567096

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S0195

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Walrycin B

>  <Synonyms> (2,606)
N/A

>  <Target> (2,606)
Bacterial

>  <Form> (2,606)
Free Base

>  <CAS> (2,606)
878419-78-4

>  <URL> (2,606)
https://www.selleckchem.com/products/walrycin-b.html

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csChFnd80/01142513072D

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5567

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C12H21N3O2

>  <MolWeight> (2,607)
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>  <Cat> (2,607)
S0208

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6-OAU

>  <Synonyms> (2,607)
GTPL5846, 6-n-octylaminouracil

>  <Target> (2,607)
GPR

>  <Form> (2,607)
Free Base

>  <CAS> (2,607)
83797-69-7

>  <URL> (2,607)
https://www.selleckchem.com/products/gtpl5846.html

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csChFnd80/01142513072D

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5573

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C19H11N3OS2

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361.44014

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S0289

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KIN1148

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
IFN,Influenza Virus

>  <Form> (2,608)
Free Base

>  <CAS> (2,608)
1428729-56-9

>  <URL> (2,608)
https://www.selleckchem.com/products/kin1148.html

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csChFnd80/01142513072D

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C17H15NO2

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S0290

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SU5204

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N/A

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HER2,VEGFR

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Free Base

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186611-11-0

>  <URL> (2,609)
https://www.selleckchem.com/products/su5204.html

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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,610)
5576

>  <Formula> (2,610)
C13H14N2O3

>  <MolWeight> (2,610)
246.26186

>  <Cat> (2,610)
S0323

>  <Name> (2,610)
Antineoplaston A10

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
Ras

>  <Form> (2,610)
Free Base

>  <CAS> (2,610)
91531-30-5

>  <URL> (2,610)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   10.4042   11.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,611)
5578

>  <Formula> (2,611)
C24H21N3O6S

>  <MolWeight> (2,611)
479.50504

>  <Cat> (2,611)
S0341

>  <Name> (2,611)
T-26c

>  <Synonyms> (2,611)
N/A

>  <Target> (2,611)
MMP

>  <Form> (2,611)
Free Base

>  <CAS> (2,611)
869296-13-9

>  <URL> (2,611)
https://www.selleckchem.com/products/t-26c.html

$$$$

csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,612)
5580

>  <Formula> (2,612)
C16H11N3O3

>  <MolWeight> (2,612)
293.27684

>  <Cat> (2,612)
S0354

>  <Name> (2,612)
Alsterpaullone

>  <Synonyms> (2,612)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (2,612)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (2,612)
Free Base

>  <CAS> (2,612)
237430-03-4

>  <URL> (2,612)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   16.9665    6.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254   11.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    9.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353    9.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7353   10.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    7.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    9.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969    8.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    8.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    9.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3658   10.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6760    8.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
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 27 30  1  0  0  0  0
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 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,613)
5582

>  <Formula> (2,613)
C31H29FN4O5

>  <MolWeight> (2,613)
556.5841632

>  <Cat> (2,613)
S0361

>  <Name> (2,613)
AMG-1

>  <Synonyms> (2,613)
c-Met/RON Dual Kinase Inhibitor, RON-IN-1

>  <Target> (2,613)
c-Met

>  <Form> (2,613)
Free Base

>  <CAS> (2,613)
913376-84-8

>  <URL> (2,613)
https://www.selleckchem.com/products/amg-1.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
5584

>  <Formula> (2,614)
C17H14Cl2N6O

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JAK

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1258296-60-4

>  <URL> (2,614)
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5589

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>  <MolWeight> (2,615)
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>  <Synonyms> (2,615)
N/A

>  <Target> (2,615)
Influenza Virus

>  <Form> (2,615)
Free Base

>  <CAS> (2,615)
341001-38-5

>  <URL> (2,615)
https://www.selleckchem.com/products/nucleozin.html

$$$$

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5590

>  <Formula> (2,616)
C15H12Cl2N4O

>  <MolWeight> (2,616)
335.18798

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S0454

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Chloride Channel,ERK,NF-¦ÊB

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Free Base

>  <CAS> (2,616)
252025-52-8

>  <URL> (2,616)
https://www.selleckchem.com/products/adjudin.html

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csChFnd80/01142513072D

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5591

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>  <CAS> (2,617)
1338780-86-1

>  <URL> (2,617)
https://www.selleckchem.com/products/au1235.html

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>  <Formula> (2,618)
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>  <MolWeight> (2,618)
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>  <Synonyms> (2,618)
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Free Base

>  <CAS> (2,618)
155030-63-0

>  <URL> (2,618)
https://www.selleckchem.com/products/qht06.html

$$$$

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5593

>  <Formula> (2,619)
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CCX168

>  <Target> (2,619)
CD markers

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Free Base

>  <CAS> (2,619)
1346623-17-3

>  <URL> (2,619)
https://www.selleckchem.com/products/avacopan-ccx168-.html

$$$$

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>  <Cat> (2,620)
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>  <Synonyms> (2,620)
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>  <Target> (2,620)
TLR

>  <Form> (2,620)
Free Base

>  <CAS> (2,620)
677773-91-0

>  <URL> (2,620)
https://www.selleckchem.com/products/sm-324405.html

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M  END
>  <Mol_ID> (2,621)
5596

>  <Formula> (2,621)
C25H26F3N5O3

>  <MolWeight> (2,621)
501.5008496

>  <Cat> (2,621)
S0495

>  <Name> (2,621)
BI-671800

>  <Synonyms> (2,621)
AP-761, Cmpd A

>  <Target> (2,621)
Prostaglandin Receptor

>  <Form> (2,621)
Free Base

>  <CAS> (2,621)
1093108-50-9

>  <URL> (2,621)
https://www.selleckchem.com/products/ap-761-bi671800.html

$$$$

csChFnd80/01142513072D

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  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
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M  END
>  <Mol_ID> (2,622)
5600

>  <Formula> (2,622)
C20H34N4O4

>  <MolWeight> (2,622)
394.50836

>  <Cat> (2,622)
S0766

>  <Name> (2,622)
RHC 80267

>  <Synonyms> (2,622)
U-57908

>  <Target> (2,622)
AChR,COX,Phospholipase (e.g. PLA)

>  <Form> (2,622)
Free Base

>  <CAS> (2,622)
83654-05-1

>  <URL> (2,622)
https://www.selleckchem.com/products/rhc-80267.html

$$$$

csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
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 12 16  1  0  0  0  0
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 18 22  2  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,623)
5603

>  <Formula> (2,623)
C22H16N2O2

>  <MolWeight> (2,623)
340.37464

>  <Cat> (2,623)
S0775

>  <Name> (2,623)
IRAK4-IN-4

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
cGAS,IRAK

>  <Form> (2,623)
Free Base

>  <CAS> (2,623)
1850276-58-2

>  <URL> (2,623)
https://www.selleckchem.com/products/irak4-in-4.html

$$$$

csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  2 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,624)
5605

>  <Formula> (2,624)
C20H11N3O3

>  <MolWeight> (2,624)
341.31964

>  <Cat> (2,624)
S0781

>  <Name> (2,624)
IQ 3

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
Interleukins,JNK,NF-¦ÊB,TNF-alpha

>  <Form> (2,624)
Free Base

>  <CAS> (2,624)
312538-03-7

>  <URL> (2,624)
https://www.selleckchem.com/products/iq-3.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,625)
5611

>  <Formula> (2,625)
C26H30N6O3

>  <MolWeight> (2,625)
474.5548

>  <Cat> (2,625)
S0826

>  <Name> (2,625)
A-740003

>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
Interleukins,P2 Receptor

>  <Form> (2,625)
Free Base

>  <CAS> (2,625)
861393-28-4

>  <URL> (2,625)
https://www.selleckchem.com/products/a-740003.html

$$$$

csChFnd80/01142513072D

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>  <Formula> (2,626)
C15H21N3O6

>  <MolWeight> (2,626)
339.34374

>  <Cat> (2,626)
S0827

>  <Name> (2,626)
LM22A-4

>  <Synonyms> (2,626)
LM 22A4

>  <Target> (2,626)
Trk receptor

>  <Form> (2,626)
Free Base

>  <CAS> (2,626)
37988-18-4

>  <URL> (2,626)
https://www.selleckchem.com/products/lm-22a4.html

$$$$

csChFnd80/01142513072D

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 14 15  2  0  0  0  0
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>  <Mol_ID> (2,627)
5629

>  <Formula> (2,627)
C22H31N9O

>  <MolWeight> (2,627)
437.54124

>  <Cat> (2,627)
S1272

>  <Name> (2,627)
XL228

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
Aurora Kinase,Bcr-Abl,IGF-1R,Src

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
898280-07-4

>  <URL> (2,627)
https://www.selleckchem.com/products/xl228.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,628)
5630

>  <Formula> (2,628)
C29H30O13

>  <MolWeight> (2,628)
586.5407

>  <Cat> (2,628)
S1273

>  <Name> (2,628)
Amarogentin

>  <Synonyms> (2,628)
AG

>  <Target> (2,628)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (2,628)
Free Base

>  <CAS> (2,628)
21018-84-8

>  <URL> (2,628)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,629)
5632

>  <Formula> (2,629)
C13H8O3

>  <MolWeight> (2,629)
212.20082

>  <Cat> (2,629)
S1321

>  <Name> (2,629)
Urolithin B

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
Akt,AMPK,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
1139-83-9

>  <URL> (2,629)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,630)
5635

>  <Formula> (2,630)
C22H23NO

>  <MolWeight> (2,630)
317.42412

>  <Cat> (2,630)
S2837

>  <Name> (2,630)
BCI

>  <Synonyms> (2,630)
(E)-BCI

>  <Target> (2,630)
phosphatase

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
1245792-51-1

>  <URL> (2,630)
https://www.selleckchem.com/products/bci.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,631)
5636

>  <Formula> (2,631)
C18H16O3S

>  <MolWeight> (2,631)
312.38284

>  <Cat> (2,631)
S2937

>  <Name> (2,631)
SYP-5

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
HIF

>  <Form> (2,631)
Free Base

>  <CAS> (2,631)
1384268-04-5

>  <URL> (2,631)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,632)
5639

>  <Formula> (2,632)
C21H16F3N3O2

>  <MolWeight> (2,632)
399.3658496

>  <Cat> (2,632)
S2962

>  <Name> (2,632)
NP-G2-044

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
Fascin

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
1807454-59-6

>  <URL> (2,632)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,633)
5641

>  <Formula> (2,633)
C12H14N2O2

>  <MolWeight> (2,633)
218.25176

>  <Cat> (2,633)
S2985

>  <Name> (2,633)
N-Acetyl-5-hydroxytryptamine

>  <Synonyms> (2,633)
NAS, N-Acetylserotonin, Normelatonin, O-Demethylmelatonin

>  <Target> (2,633)
Trk receptor

>  <Form> (2,633)
Free Base

>  <CAS> (2,633)
1210-83-9

>  <URL> (2,633)
https://www.selleckchem.com/products/n-acetyl-5-hydroxytryptamine.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,634)
5650

>  <Formula> (2,634)
C10H18O

>  <MolWeight> (2,634)
154.24932

>  <Cat> (2,634)
S3009

>  <Name> (2,634)
Menthone

>  <Synonyms> (2,634)
N/A

>  <Target> (2,634)
DNA/RNA Synthesis

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
10458-14-7

>  <URL> (2,634)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,635)
5654

>  <Formula> (2,635)
C7H13NO3S

>  <MolWeight> (2,635)
191.24802

>  <Cat> (2,635)
S3087

>  <Name> (2,635)
N-Acetyl-DL-methionine

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
Glutathione

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
1115-47-5

>  <URL> (2,635)
https://www.selleckchem.com/products/n-acetyl-dl-methionine.html

$$$$

csChFnd80/01142513072D

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  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,636)
5655

>  <Formula> (2,636)
C13H20O3

>  <MolWeight> (2,636)
224.2961

>  <Cat> (2,636)
S3088

>  <Name> (2,636)
(¡À)-Methyl Jasmonate

>  <Synonyms> (2,636)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate

>  <Target> (2,636)
Caspase

>  <Form> (2,636)
Free Base

>  <CAS> (2,636)
39924-52-2

>  <URL> (2,636)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,637)
5686

>  <Formula> (2,637)
C15H20O3

>  <MolWeight> (2,637)
248.3175

>  <Cat> (2,637)
S3218

>  <Name> (2,637)
Amiloxate

>  <Synonyms> (2,637)
Amiloxiate, Isoamyl Methoxycinnamate, Isopentyl 4-methoxycinnamate, Isoamyl 4-methoxycinnamate, Isoamyl p-methoxycinnamate, Isopentyl p-methoxycinnamate

>  <Target> (2,637)
Anti-infection

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
71617-10-2

>  <URL> (2,637)
https://www.selleckchem.com/products/amiloxate.html

$$$$

csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
5691

>  <Formula> (2,638)
C4H11O4P

>  <MolWeight> (2,638)
154.101501

>  <Cat> (2,638)
S3312

>  <Name> (2,638)
Diethyl phosphate

>  <Synonyms> (2,638)
DEP, DPF, Diethyl phosphoric acid, diethyl hydrogen phosphate

>  <Target> (2,638)
Interleukins

>  <Form> (2,638)
Phosphate

>  <CAS> (2,638)
598-02-7

>  <URL> (2,638)
https://www.selleckchem.com/products/diethyl-phosphate.html

$$$$

csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,639)
5692

>  <Formula> (2,639)
C7H7NO3

>  <MolWeight> (2,639)
153.13538

>  <Cat> (2,639)
S3313

>  <Name> (2,639)
Nudifloric Acid

>  <Synonyms> (2,639)
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

>  <Target> (2,639)
Others

>  <Form> (2,639)
Free Base

>  <CAS> (2,639)
3719-45-7

>  <URL> (2,639)
https://www.selleckchem.com/products/nudifloric-acid.html

$$$$

csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,640)
5723

>  <Formula> (2,640)
C2H5O5P

>  <MolWeight> (2,640)
140.031861

>  <Cat> (2,640)
S3356

>  <Name> (2,640)
Phosphonoacetic acid

>  <Synonyms> (2,640)
PAA

>  <Target> (2,640)
Antiviral,DNA/RNA Synthesis

>  <Form> (2,640)
Free Base

>  <CAS> (2,640)
4408-78-0

>  <URL> (2,640)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/01142513072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,641)
5724

>  <Formula> (2,641)
C18H34O2

>  <MolWeight> (2,641)
282.46136

>  <Cat> (2,641)
S3357

>  <Name> (2,641)
Elaidic acid

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
Apoptosis related,ROS

>  <Form> (2,641)
Free Base

>  <CAS> (2,641)
112-79-8

>  <URL> (2,641)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/01142513072D

 48 51  0  0  0  0  0  0  0  0999 V2000
   11.6342    4.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6342    5.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    5.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    5.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2443    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717    3.8397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339    5.9379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033    6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665    3.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0956    4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9185    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3108    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8803    4.5775    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0574    3.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2726    4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    6.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    6.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    5.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    8.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    5.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    5.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    7.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    8.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    5.0792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    6.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   10.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    7.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3923    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 29 31  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,642)
5733

>  <Formula> (2,642)
C24H25N8O10PS4

>  <MolWeight> (2,642)
744.736661

>  <Cat> (2,642)
S4417

>  <Name> (2,642)
Ceftaroline Fosamil

>  <Synonyms> (2,642)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (2,642)
Anti-infection

>  <Form> (2,642)
Free Base

>  <CAS> (2,642)
400827-46-5

>  <URL> (2,642)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,643)
5737

>  <Formula> (2,643)
C17H23NO

>  <MolWeight> (2,643)
257.37062

>  <Cat> (2,643)
S6553

>  <Name> (2,643)
ML213

>  <Synonyms> (2,643)
CID-3111211

>  <Target> (2,643)
Potassium Channel

>  <Form> (2,643)
Free Base

>  <CAS> (2,643)
489402-47-3

>  <URL> (2,643)
https://www.selleckchem.com/products/ml213.html

$$$$

csChFnd80/01142513072D

 48 46  0  0  0  0  0  0  0  0999 V2000
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  5 23  2  0  0  0  0
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  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
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 29 35  1  0  0  0  0
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 38 44  1  0  0  0  0
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 41 42  2  0  0  0  0
 43 44  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,644)
5742

>  <Formula> (2,644)
C42H80ClNO4

>  <MolWeight> (2,644)
698.5419

>  <Cat> (2,644)
S6908

>  <Name> (2,644)
DOTAP chloride

>  <Synonyms> (2,644)
1,2-Dioleoyl-3-trimethylammonium-propane chloride

>  <Target> (2,644)
Others

>  <Form> (2,644)
Chloride

>  <CAS> (2,644)
132172-61-3

>  <URL> (2,644)
https://www.selleckchem.com/products/dotap-chloride.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,645)
5744

>  <Formula> (2,645)
C21H19F2NO3

>  <MolWeight> (2,645)
371.3772664

>  <Cat> (2,645)
S6920

>  <Name> (2,645)
SEA0400

>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
Calcium Channel,ERK,NCX,p38 MAPK,ROS,Sodium Channel

>  <Form> (2,645)
Free Base

>  <CAS> (2,645)
223104-29-8

>  <URL> (2,645)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
5748

>  <Formula> (2,646)
C24H25N7

>  <MolWeight> (2,646)
411.5022

>  <Cat> (2,646)
S6926

>  <Name> (2,646)
GNF351

>  <Synonyms> (2,646)
N/A

>  <Target> (2,646)
AhR

>  <Form> (2,646)
Free Base

>  <CAS> (2,646)
1227634-69-6

>  <URL> (2,646)
https://www.selleckchem.com/products/gnf351.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  5 20  1  0  0  0  0
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 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,647)
5749

>  <Formula> (2,647)
C21H23NO3

>  <MolWeight> (2,647)
337.41222

>  <Cat> (2,647)
S6934

>  <Name> (2,647)
AMG-9810

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
TLR,TRP Channel

>  <Form> (2,647)
Free Base

>  <CAS> (2,647)
545395-94-6

>  <URL> (2,647)
https://www.selleckchem.com/products/amg-9810.html

$$$$

csChFnd80/01142513072D

  1  0  0  0  0  0  0  0  0  0999 V2000
  244.4750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,648)
5752

>  <Formula> (2,648)
R

>  <Cat> (2,648)
S6955

>  <Name> (2,648)
Insulin (human)

>  <Synonyms> (2,648)
Insulin regular

>  <Target> (2,648)
IGF-1R

>  <Form> (2,648)
Free Base

>  <CAS> (2,648)
11061-68-0

>  <URL> (2,648)
https://www.selleckchem.com/products/insulin.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,649)
5756

>  <Formula> (2,649)
C26H28N6

>  <MolWeight> (2,649)
424.54072

>  <Cat> (2,649)
S6962

>  <Name> (2,649)
TPEN

>  <Synonyms> (2,649)
TPEDA

>  <Target> (2,649)
Apoptosis related,NOS

>  <Form> (2,649)
Free Base

>  <CAS> (2,649)
16858-02-9

>  <URL> (2,649)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/01142513072D

 28 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,650)
5757

>  <Formula> (2,650)
C22H14FN5

>  <MolWeight> (2,650)
367.3784632

>  <Cat> (2,650)
S6963

>  <Name> (2,650)
APTO-253

>  <Synonyms> (2,650)
LOR-253, LT-253

>  <Target> (2,650)
Apoptosis related,KLF,Myc,p21

>  <Form> (2,650)
Free Base

>  <CAS> (2,650)
916151-99-0

>  <URL> (2,650)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,651)
5761

>  <Formula> (2,651)
C23H25FN2O3

>  <MolWeight> (2,651)
396.4546032

>  <Cat> (2,651)
S8919

>  <Name> (2,651)
LY-3381916

>  <Synonyms> (2,651)
IDO1-IN-5

>  <Target> (2,651)
IDO/TDO

>  <Form> (2,651)
Free Base

>  <CAS> (2,651)
2166616-75-5

>  <URL> (2,651)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.3948    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,652)
5762

>  <Formula> (2,652)
C20H24N2O5S

>  <MolWeight> (2,652)
404.47996

>  <Cat> (2,652)
S8930

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MCC950

>  <Synonyms> (2,652)
CP-456773, CRID3

>  <Target> (2,652)
NLRP3

>  <Form> (2,652)
Free Base

>  <CAS> (2,652)
210826-40-7

>  <URL> (2,652)
https://www.selleckchem.com/products/mcc950.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,653)
5764

>  <Formula> (2,653)
C18H21FN2O2

>  <MolWeight> (2,653)
316.3699432

>  <Cat> (2,653)
S8957

>  <Name> (2,653)
Navoximod

>  <Synonyms> (2,653)
GDC-0919, NLG-919

>  <Target> (2,653)
IDO/TDO

>  <Form> (2,653)
Free Base

>  <CAS> (2,653)
1402837-78-8

>  <URL> (2,653)
https://www.selleckchem.com/products/navoximod.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,654)
5772

>  <Formula> (2,654)
C25H42ClNO2

>  <MolWeight> (2,654)
424.05948

>  <Cat> (2,654)
S9669

>  <Name> (2,654)
U18666A

>  <Synonyms> (2,654)
U18

>  <Target> (2,654)
Antiviral

>  <Form> (2,654)
Free Base

>  <CAS> (2,654)
3039-71-2

>  <URL> (2,654)
https://www.selleckchem.com/products/u18666a.html

$$$$

csChFnd80/01142513072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,655)
5775

>  <Formula> (2,655)
C14H14O5S

>  <MolWeight> (2,655)
294.32296

>  <Cat> (2,655)
S9681

>  <Name> (2,655)
MSA-2

>  <Synonyms> (2,655)
N/A

>  <Target> (2,655)
STING

>  <Form> (2,655)
Free Base

>  <CAS> (2,655)
129425-81-6

>  <URL> (2,655)
https://www.selleckchem.com/products/msa-2.html

$$$$

csChFnd80/01142513072D

 23 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,656)
5776

>  <Formula> (2,656)
C19H12N2O

>  <MolWeight> (2,656)
284.31138

>  <Cat> (2,656)
S9682

>  <Name> (2,656)
FICZ

>  <Synonyms> (2,656)
6-Formylindolo[3,2-b]carbazole

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AhR

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Free Base

>  <CAS> (2,656)
172922-91-7

>  <URL> (2,656)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    6.1573    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,657)
5781

>  <Formula> (2,657)
C16H16N2O6

>  <MolWeight> (2,657)
332.30804

>  <Cat> (2,657)
S9699

>  <Name> (2,657)
Desidustat

>  <Synonyms> (2,657)
ZYAN1, ZYAN1-1001

>  <Target> (2,657)
HIF

>  <Form> (2,657)
Free Base

>  <CAS> (2,657)
1616690-16-4

>  <URL> (2,657)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
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  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,658)
5782

>  <Formula> (2,658)
C17H18O2

>  <MolWeight> (2,658)
254.32362

>  <Cat> (2,658)
S9700

>  <Name> (2,658)
Tapinarof

>  <Synonyms> (2,658)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (2,658)
AhR,Apoptosis related

>  <Form> (2,658)
Free Base

>  <CAS> (2,658)
79338-84-4

>  <URL> (2,658)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,659)
5783

>  <Formula> (2,659)
C17H16N4O3

>  <MolWeight> (2,659)
324.33394

>  <Cat> (2,659)
S9701

>  <Name> (2,659)
HS-243

>  <Synonyms> (2,659)
N/A

>  <Target> (2,659)
IRAK

>  <Form> (2,659)
Free Base

>  <CAS> (2,659)
848249-10-5

>  <URL> (2,659)
https://www.selleckchem.com/products/hs-243.html

$$$$

csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,660)
5790

>  <Formula> (2,660)
C17H15NO2

>  <MolWeight> (2,660)
265.3065

>  <Cat> (2,660)
S9730

>  <Name> (2,660)
CU-CPT9a

>  <Synonyms> (2,660)
N/A

>  <Target> (2,660)
TLR

>  <Form> (2,660)
Free Base

>  <CAS> (2,660)
2165340-32-7

>  <URL> (2,660)
https://www.selleckchem.com/products/cu-cpt9a.html

$$$$

csChFnd80/01142513072D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,661)
5793

>  <Formula> (2,661)
C18H26ClN3

>  <MolWeight> (2,661)
319.87214

>  <Cat> (2,661)
S6999

>  <Name> (2,661)
Chloroquine (NSC-187208)

>  <Synonyms> (2,661)
Aralen, CHQ, CQ

>  <Target> (2,661)
Autophagy,COVID-19,HIV Protease,TLR

>  <Form> (2,661)
Free Base

>  <CAS> (2,661)
54-05-7

>  <URL> (2,661)
http://www.selleckchem.com/products/chloroquine.html

$$$$

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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,662)
5795

>  <Formula> (2,662)
C22H25ClN2O9

>  <MolWeight> (2,662)
496.8949

>  <Cat> (2,662)
S5199

>  <Name> (2,662)
Oxytetracycline hydrochloride

>  <Synonyms> (2,662)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (2,662)
Antibiotics,Bacterial

>  <Form> (2,662)
Hydrochloride

>  <CAS> (2,662)
2058-46-0

>  <URL> (2,662)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/01142513072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  6 13  1  0  0  0  0
  1 20  2  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,663)
5796

>  <Formula> (2,663)
C18H19N3O3

>  <MolWeight> (2,663)
325.36176

>  <Cat> (2,663)
S9685

>  <Name> (2,663)
GSK620

>  <Synonyms> (2,663)
N/A

>  <Target> (2,663)
Epigenetic Reader Domain

>  <Form> (2,663)
Free Base

>  <CAS> (2,663)
2088410-46-0

>  <URL> (2,663)
http://www.selleckchem.com/products/gsk620.html

$$$$

csChFnd80/01142513072D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,664)
5800

>  <Formula> (2,664)
C29H26FN5O3S

>  <MolWeight> (2,664)
543.6118432

>  <Cat> (2,664)
S8920

>  <Name> (2,664)
(Rac)-JBJ-04-125-02

>  <Synonyms> (2,664)
JBJ-04-125-02 racemate

>  <Target> (2,664)
EGFR

>  <Form> (2,664)
Free Base

>  <CAS> (2,664)
2140807-05-0

>  <URL> (2,664)
http://www.selleckchem.com/products/jbj-04-125-02.html

$$$$

csChFnd80/01142513072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 16  2  1  1  0  0  0
  3 25  2  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,665)
5802

>  <Formula> (2,665)
C25H34O8

>  <MolWeight> (2,665)
462.53266

>  <Cat> (2,665)
S5972

>  <Name> (2,665)
Hydrocortisone hemisuccinate

>  <Synonyms> (2,665)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (2,665)
Interleukins

>  <Form> (2,665)
Hemisuccinate

>  <CAS> (2,665)
2203-97-6

>  <URL> (2,665)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,666)
5803

>  <Formula> (2,666)
C16H14O3

>  <MolWeight> (2,666)
254.28056

>  <Cat> (2,666)
S5192

>  <Name> (2,666)
S-(+)-Ketoprofen

>  <Synonyms> (2,666)
Actron, (S)-Ketoprofen, Dexketoprofen

>  <Target> (2,666)
COX

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
22161-81-5

>  <URL> (2,666)
http://www.selleckchem.com/products/s-ketoprofen.html

$$$$

csChFnd80/01142513072D

 30 25  0  0  0  0  0  0  0  0999 V2000
    2.8000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    4.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   12.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1297    4.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1297    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8611    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8611    3.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    3.5484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    2.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0574    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3259    3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  3  1  1  0  0  0
  3 23  1  0  0  0  0
 18  4  1  6  0  0  0
 24  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
 23  8  1  6  0  0  0
  9 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 28  1  0  0  0  0
 21 16  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,667)
5804

>  <Formula> (2,667)
C14H36Cl2N2O12

>  <MolWeight> (2,667)
495.34784

>  <Cat> (2,667)
S5417

>  <Name> (2,667)
Spectinomycin dihydrochloride pentahydrate

>  <Synonyms> (2,667)
Trobicin, Spectinomycin hydrochloride hydrate

>  <Target> (2,667)
Antibiotics,Bacterial

>  <Form> (2,667)
Dihydrochloride pentahydrate

>  <CAS> (2,667)
22189-32-8

>  <URL> (2,667)
http://www.selleckchem.com/products/spectinomycin-dihydrochloride-pentahydrate.html

$$$$

csChFnd80/01142513072D

 40 46  0  0  0  0  0  0  0  0999 V2000
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    0.0000   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166   13.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   14.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    9.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4936    6.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7997    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    7.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9053    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7783    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2800    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,668)
5808

>  <Formula> (2,668)
C29H29N7O3S

>  <MolWeight> (2,668)
555.65066

>  <Cat> (2,668)
S8948

>  <Name> (2,668)
SRX3207

>  <Synonyms> (2,668)
N/A

>  <Target> (2,668)
Epigenetic Reader Domain,PI3K,Syk

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
2254693-15-5

>  <URL> (2,668)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/01142513072D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115   13.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
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 17  2  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 10 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 37 38  2  0  0  0  0
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M  END
>  <Mol_ID> (2,669)
5815

>  <Formula> (2,669)
C29H29ClN6O4

>  <MolWeight> (2,669)
561.03136

>  <Cat> (2,669)
S9786

>  <Name> (2,669)
BDTX-189

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
EGFR,HER2,RIP kinase

>  <Form> (2,669)
Free Base

>  <CAS> (2,669)
2414572-47-5

>  <URL> (2,669)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  9 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  9  1  0  0  0  0
  8 29  1  1  0  0  0
 21 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,670)
5816

>  <Formula> (2,670)
C23H27FN2O4

>  <MolWeight> (2,670)
414.4698832

>  <Cat> (2,670)
S9684

>  <Name> (2,670)
GSK046

>  <Synonyms> (2,670)
iBET-BD2

>  <Target> (2,670)
Epigenetic Reader Domain

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
2474876-09-8

>  <URL> (2,670)
http://www.selleckchem.com/products/gsk046.html

$$$$

csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9121    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,671)
5817

>  <Formula> (2,671)
C11H22O4

>  <MolWeight> (2,671)
218.28998

>  <Cat> (2,671)
S3499

>  <Name> (2,671)
Monocaprylin

>  <Synonyms> (2,671)
2,3-dihydroxypropyl octanoate, Monoctanoin, 1-Octanoyl-rac-glycerol

>  <Target> (2,671)
Bacterial

>  <Form> (2,671)
Free Base

>  <CAS> (2,671)
26402-26-6

>  <URL> (2,671)
http://www.selleckchem.com/products/monocaprylin.html

$$$$

csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2126    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
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  7 10  1  0  0  0  0
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 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,672)
5819

>  <Formula> (2,672)
C13H10N2O3S

>  <MolWeight> (2,672)
274.2951

>  <Cat> (2,672)
S4419

>  <Name> (2,672)
Ensulizole

>  <Synonyms> (2,672)
PBSA

>  <Target> (2,672)
ROS

>  <Form> (2,672)
Free Base

>  <CAS> (2,672)
27503-81-7

>  <URL> (2,672)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
   12.1308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5515    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    8.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    7.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   12.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    5.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262    8.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    6.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   11.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   14.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9183    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,673)
5821

>  <Formula> (2,673)
C24H27Cl3FN5O3

>  <MolWeight> (2,673)
558.8602832

>  <Cat> (2,673)
S0711

>  <Name> (2,673)
Canertinib dihydrochloride

>  <Synonyms> (2,673)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (2,673)
EGFR

>  <Form> (2,673)
Dihydrochloride

>  <CAS> (2,673)
289499-45-2

>  <URL> (2,673)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
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 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,674)
5822

>  <Formula> (2,674)
C28H37F2N7O6S2

>  <MolWeight> (2,674)
669.7634864

>  <Cat> (2,674)
S4439

>  <Name> (2,674)
Almitrine mesylate

>  <Synonyms> (2,674)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (2,674)
Potassium Channel

>  <Form> (2,674)
Mesylate

>  <CAS> (2,674)
29608-49-9

>  <URL> (2,674)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4599    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    2.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0848    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    5.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,675)
5825

>  <Formula> (2,675)
C15H23N3O3S

>  <MolWeight> (2,675)
325.42642

>  <Cat> (2,675)
S6584

>  <Name> (2,675)
Amdinocillin

>  <Synonyms> (2,675)
Mecillinam, Coactin, FL 1060

>  <Target> (2,675)
Antibiotics,Bacterial

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
32887-01-7

>  <URL> (2,675)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/01142513072D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4151    9.1880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   13.4703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    9.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.0365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   12.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   10.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   10.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    6.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   10.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    9.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   10.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6503   11.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8430    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0554    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3988   13.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8628   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   11.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   12.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2876   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 38  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 10 32  2  0  0  0  0
 11 36  1  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 34  1  0  0  0  0
 15 37  1  0  0  0  0
 16 33  1  0  0  0  0
 16 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 42  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,676)
5829

>  <Formula> (2,676)
C25H29ClF3N5O9

>  <MolWeight> (2,676)
635.9740696

>  <Cat> (2,676)
S4488

>  <Name> (2,676)
Delafloxacin Meglumine

>  <Synonyms> (2,676)
ABT-492, RX-3341, WQ-3034, Baxdela

>  <Target> (2,676)
Antibiotics

>  <Form> (2,676)
Free Base

>  <CAS> (2,676)
352458-37-8

>  <URL> (2,676)
http://www.selleckchem.com/products/delafloxacin-meglumine.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
5830

>  <Formula> (2,677)
C22H30O3

>  <MolWeight> (2,677)
342.4718

>  <Cat> (2,677)
S5738

>  <Name> (2,677)
Megestrol

>  <Synonyms> (2,677)
Megace

>  <Target> (2,677)
Estrogen/progestogen Receptor

>  <Form> (2,677)
Free Base

>  <CAS> (2,677)
3562-63-8

>  <URL> (2,677)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2151    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0064    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,678)
5832

>  <Formula> (2,678)
C11H13N5O

>  <MolWeight> (2,678)
231.25382

>  <Cat> (2,678)
S0316

>  <Name> (2,678)
MPO-IN-28

>  <Synonyms> (2,678)
N/A

>  <Target> (2,678)
Peroxidases

>  <Form> (2,678)
Free Base

>  <CAS> (2,678)
37836-90-1

>  <URL> (2,678)
http://www.selleckchem.com/products/mpo-in-28.html

$$$$

csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.3637    6.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    9.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,679)
5835

>  <Formula> (2,679)
C10H13N5O2

>  <MolWeight> (2,679)
235.24252

>  <Cat> (2,679)
S5979

>  <Name> (2,679)
2',3'-Dideoxyadenosine

>  <Synonyms> (2,679)
ddA, ddAdo

>  <Target> (2,679)
HBV,HIV

>  <Form> (2,679)
Free Base

>  <CAS> (2,679)
4097-22-7

>  <URL> (2,679)
http://www.selleckchem.com/products/2-3-dideoxyadenosine.html

$$$$

csChFnd80/01142513072D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    4.5249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    5.2249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    3.5001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    4.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    7.3250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,680)
5840

>  <Formula> (2,680)
C8BrF17

>  <MolWeight> (2,680)
498.9624544

>  <Cat> (2,680)
S3501

>  <Name> (2,680)
Perflubron

>  <Synonyms> (2,680)
1-Bromoperfluorooctane, Perfluorooctyl bromide, Oxygent, PFOB

>  <Target> (2,680)
Immunology & Inflammation related

>  <Form> (2,680)
Free Base

>  <CAS> (2,680)
423-55-2

>  <URL> (2,680)
http://www.selleckchem.com/products/perflubron.html

$$$$

csChFnd80/01142513072D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3362    4.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.8997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 18  1  0  0  0  0
 10 16  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 27  2  0  0  0  0
 31 28  2  0  0  0  0
 29 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 43 44  1  0  0  0  0
 42 43  1  0  0  0  0
 39 42  1  0  0  0  0
 30 36  1  0  0  0  0
 23 25  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,681)
5846

>  <Formula> (2,681)
C32H28F3N5O4

>  <MolWeight> (2,681)
603.5910296

>  <Cat> (2,681)
S8682

>  <Name> (2,681)
AMG 487

>  <Synonyms> (2,681)
N/A

>  <Target> (2,681)
CXCR

>  <Form> (2,681)
Free Base

>  <CAS> (2,681)
473719-41-4

>  <URL> (2,681)
http://www.selleckchem.com/products/amg-487.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,682)
5848

>  <Formula> (2,682)
C13H9BrO3

>  <MolWeight> (2,682)
293.11276

>  <Cat> (2,682)
S0764

>  <Name> (2,682)
AKR1C1-IN-1

>  <Synonyms> (2,682)
N/A

>  <Target> (2,682)
AKR1C,Dehydrogenase

>  <Form> (2,682)
Free Base

>  <CAS> (2,682)
4906-68-7

>  <URL> (2,682)
http://www.selleckchem.com/products/akr1c1-in-1.html

$$$$

csChFnd80/01142513072D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.4617    4.6003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1590    4.1713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2991    3.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3198    5.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    2.7602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9754    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844    5.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851    6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    6.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    2.1089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7659    4.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0130    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948    6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8450    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9593    7.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  1  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,683)
5851

>  <Formula> (2,683)
C28H35FO7

>  <MolWeight> (2,683)
502.5717032

>  <Cat> (2,683)
S5671

>  <Name> (2,683)
Amcinonide

>  <Synonyms> (2,683)
Cyclocort, CL-34699

>  <Target> (2,683)
NOS

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
51022-69-6

>  <URL> (2,683)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/01142513072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    5.3214    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.2098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,684)
5853

>  <Formula> (2,684)
C9H16ClO6P

>  <MolWeight> (2,684)
286.646501

>  <Cat> (2,684)
S4611

>  <Name> (2,684)
TCEP Hydrochloride

>  <Synonyms> (2,684)
Tris(2-?carboxyethyl)?phosphine Hydrochloride

>  <Target> (2,684)
NF-¦ÊB

>  <Form> (2,684)
Hydrochloride

>  <CAS> (2,684)
51805-45-9

>  <URL> (2,684)
http://www.selleckchem.com/products/tcep-hydrochloride.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.0085    5.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    4.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5500    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    2.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8746    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6916    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1029    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    7.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
  7 27  1  6  0  0  0
  6 26  1  1  0  0  0
  5 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,685)
5854

>  <Formula> (2,685)
C22H28O3

>  <MolWeight> (2,685)
340.45592

>  <Cat> (2,685)
S5785

>  <Name> (2,685)
Norethindrone acetate

>  <Synonyms> (2,685)
19-Norethindrone acetate, NA

>  <Target> (2,685)
Estrogen/progestogen Receptor

>  <Form> (2,685)
Free Base

>  <CAS> (2,685)
51-98-9

>  <URL> (2,685)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6920    4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    7.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,686)
5857

>  <Formula> (2,686)
C24H32O6

>  <MolWeight> (2,686)
416.50728

>  <Cat> (2,686)
S5973

>  <Name> (2,686)
Methylprednisolone Acetate

>  <Synonyms> (2,686)
NSC-19987 acetate, Medrol acetate

>  <Target> (2,686)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
53-36-1

>  <URL> (2,686)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/01142513072D

 40 42  0  0  0  0  0  0  0  0999 V2000
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    6.4001    3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    4.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    6.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    5.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9540    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    4.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3879    5.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0866    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9209    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
 12  8  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,687)
5860

>  <Formula> (2,687)
C29H38N4O6S

>  <MolWeight> (2,687)
570.70022

>  <Cat> (2,687)
S4979

>  <Name> (2,687)
Procaine penicillin G

>  <Synonyms> (2,687)
PGP, Penicillin G Procaine, Bicillin C-R

>  <Target> (2,687)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
54-35-3

>  <URL> (2,687)
http://www.selleckchem.com/products/procaine-penicillin-g.html

$$$$

csChFnd80/01142513072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
  1 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 27 30  1  0  0  0  0
 20 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,688)
5861

>  <Formula> (2,688)
C22H24Cl2N2O4

>  <MolWeight> (2,688)
451.34296

>  <Cat> (2,688)
S0706

>  <Name> (2,688)
ISRIB

>  <Synonyms> (2,688)
N/A

>  <Target> (2,688)
eIF

>  <Form> (2,688)
Free Base

>  <CAS> (2,688)
548470-11-7

>  <URL> (2,688)
http://www.selleckchem.com/products/isrib.html

$$$$

csChFnd80/01142513072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,689)
5863

>  <Formula> (2,689)
C8H20ClN

>  <MolWeight> (2,689)
165.7041

>  <Cat> (2,689)
S4489

>  <Name> (2,689)
Tetraethylammonium chloride

>  <Synonyms> (2,689)
TEA chloride

>  <Target> (2,689)
Potassium Channel

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
56-34-8

>  <URL> (2,689)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,690)
5866

>  <Formula> (2,690)
C12H18N6O3

>  <MolWeight> (2,690)
294.30972

>  <Cat> (2,690)
S9631

>  <Name> (2,690)
Puromycin aminonucleoside

>  <Synonyms> (2,690)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (2,690)
Aminopeptidase,Apoptosis related,DPP

>  <Form> (2,690)
Free Base

>  <CAS> (2,690)
58-60-6

>  <URL> (2,690)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/01142513072D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,691)
5867

>  <Formula> (2,691)
C13H18N3NaO5S

>  <MolWeight> (2,691)
351.35389

>  <Cat> (2,691)
S4435

>  <Name> (2,691)
Metamizole sodium hydrate

>  <Synonyms> (2,691)
Dipyrone sodium hydrate

>  <Target> (2,691)
COX

>  <Form> (2,691)
Sodium hydrate

>  <CAS> (2,691)
5907-38-0

>  <URL> (2,691)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/01142513072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,692)
5869

>  <Formula> (2,692)
C3H8OS2

>  <MolWeight> (2,692)
124.22502

>  <Cat> (2,692)
S4446

>  <Name> (2,692)
Dimercaprol

>  <Synonyms> (2,692)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (2,692)
HIV

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
59-52-9

>  <URL> (2,692)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/01142513072D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,693)
5870

>  <Formula> (2,693)
C21H40ClNO

>  <MolWeight> (2,693)
358.0014

>  <Cat> (2,693)
S4491

>  <Name> (2,693)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (2,693)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (2,693)
Influenza Virus

>  <Form> (2,693)
Monohydrate

>  <CAS> (2,693)
6004-24-6

>  <URL> (2,693)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6022    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8786    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,694)
5871

>  <Formula> (2,694)
C22H24N2O8

>  <MolWeight> (2,694)
444.43456

>  <Cat> (2,694)
S4490

>  <Name> (2,694)
Tetracycline

>  <Synonyms> (2,694)
TC

>  <Target> (2,694)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,694)
Free Base

>  <CAS> (2,694)
60-54-8

>  <URL> (2,694)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/01142513072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,695)
5872

>  <Formula> (2,695)
C13H8N4OS

>  <MolWeight> (2,695)
268.29382

>  <Cat> (2,695)
S9668

>  <Name> (2,695)
PKR-IN-C16

>  <Synonyms> (2,695)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (2,695)
Apoptosis related,eIF,Interleukins,PKR

>  <Form> (2,695)
Free Base

>  <CAS> (2,695)
608512-97-6

>  <URL> (2,695)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,696)
5873

>  <Formula> (2,696)
C17H20N2S

>  <MolWeight> (2,696)
284.4191

>  <Cat> (2,696)
S5196

>  <Name> (2,696)
Promethazine

>  <Synonyms> (2,696)
N/A

>  <Target> (2,696)
Histamine Receptor

>  <Form> (2,696)
Free Base

>  <CAS> (2,696)
60-87-7

>  <URL> (2,696)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,697)
5874

>  <Formula> (2,697)
C14H12O3

>  <MolWeight> (2,697)
228.24328

>  <Cat> (2,697)
S3168

>  <Name> (2,697)
cis-Resveratrol

>  <Synonyms> (2,697)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (2,697)
Apoptosis related,COX,DNA/RNA Synthesis,I¦ÊB/IKK,Lipoxygenase,Nrf2,Sirtuin

>  <Form> (2,697)
Free Base

>  <CAS> (2,697)
61434-67-1

>  <URL> (2,697)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,698)
5875

>  <Formula> (2,698)
C20H27ClN2O3

>  <MolWeight> (2,698)
378.89298

>  <Cat> (2,698)
S4681

>  <Name> (2,698)
Quinidine hydrochloride monohydrate

>  <Synonyms> (2,698)
N/A

>  <Target> (2,698)
Potassium Channel

>  <Form> (2,698)
Hydrochloride monohydrate

>  <CAS> (2,698)
6151-40-2

>  <URL> (2,698)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,699)
5877

>  <Formula> (2,699)
C14H12N2

>  <MolWeight> (2,699)
208.25848

>  <Cat> (2,699)
S3589

>  <Name> (2,699)
Bendazol

>  <Synonyms> (2,699)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (2,699)
HIF,NOS

>  <Form> (2,699)
Free Base

>  <CAS> (2,699)
621-72-7

>  <URL> (2,699)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,700)
5878

>  <Formula> (2,700)
C22H12N4Na4O13S4

>  <MolWeight> (2,700)
760.56876

>  <Cat> (2,700)
S4497

>  <Name> (2,700)
Ponceau S

>  <Synonyms> (2,700)
Acid Red 112

>  <Target> (2,700)
Dyes

>  <Form> (2,700)
Free Base

>  <CAS> (2,700)
6226-79-5

>  <URL> (2,700)
http://www.selleckchem.com/products/ponceau-s.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,701)
5884

>  <Formula> (2,701)
C25H24N2O4S

>  <MolWeight> (2,701)
448.53406

>  <Cat> (2,701)
S0821

>  <Name> (2,701)
Pamicogrel

>  <Synonyms> (2,701)
KBT3022

>  <Target> (2,701)
COX

>  <Form> (2,701)
Free Base

>  <CAS> (2,701)
101001-34-7

>  <URL> (2,701)
https://www.selleckchem.com/products/pamicogrel.html

$$$$

csChFnd80/01142513072D

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 27 30  2  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,702)
5888

>  <Formula> (2,702)
C19H16N5NaO7S3

>  <MolWeight> (2,702)
545.54441

>  <Cat> (2,702)
S5495

>  <Name> (2,702)
Ceftiofur sodium

>  <Synonyms> (2,702)
N/A

>  <Target> (2,702)
Bacterial

>  <Form> (2,702)
Sodium

>  <CAS> (2,702)
104010-37-9

>  <URL> (2,702)
http://www.selleckchem.com/products/ceftiofur-sodium.html

$$$$

csChFnd80/01142513072D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,703)
5893

>  <Formula> (2,703)
C29H32Cl2N2O5S

>  <MolWeight> (2,703)
591.54578

>  <Cat> (2,703)
S6988

>  <Name> (2,703)
Lusutrombopag

>  <Synonyms> (2,703)
Mulpleta, S-888711

>  <Target> (2,703)
TpoR

>  <Form> (2,703)
Free Base

>  <CAS> (2,703)
1110766-97-6

>  <URL> (2,703)
http://www.selleckchem.com/products/lusutrombopag.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 11  8  1  1  0  0  0
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 14  9  1  1  0  0  0
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 10 21  2  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 23 26  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,704)
5895

>  <Formula> (2,704)
C19H18N3NaO5S

>  <MolWeight> (2,704)
423.41809

>  <Cat> (2,704)
S4974

>  <Name> (2,704)
Oxacillin sodium

>  <Synonyms> (2,704)
Oxacillin sodium salt

>  <Target> (2,704)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (2,704)
Sodium

>  <CAS> (2,704)
1173-88-2

>  <URL> (2,704)
http://www.selleckchem.com/products/oxacillin-sodium.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,705)
5896

>  <Formula> (2,705)
C19H28N4O3

>  <MolWeight> (2,705)
360.45062

>  <Cat> (2,705)
S2959

>  <Name> (2,705)
LY255283

>  <Synonyms> (2,705)
N/A

>  <Target> (2,705)
LTR

>  <Form> (2,705)
Free Base

>  <CAS> (2,705)
117690-79-6

>  <URL> (2,705)
http://www.selleckchem.com/products/ly255283.html

$$$$

csChFnd80/01142513072D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    5.5718    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0905   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7236   12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318   13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 24  2  0  0  0  0
  7 38  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
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 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,706)
5900

>  <Formula> (2,706)
C28H29FIN5O5S

>  <MolWeight> (2,706)
693.5282332

>  <Cat> (2,706)
S4484

>  <Name> (2,706)
Trametinib DMSO solvate

>  <Synonyms> (2,706)
GSK1120212, JTP-74057, Mekinist

>  <Target> (2,706)
Apoptosis related,Autophagy,MEK

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
1187431-43-1

>  <URL> (2,706)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/01142513072D

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   13.5604    2.7514    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 44  1  0  0  0  0
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  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 38  1  0  0  0  0
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 32 34  2  0  0  0  0
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 33 37  1  0  0  0  0
 34 40  1  0  0  0  0
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 36 42  2  0  0  0  0
 37 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,707)
5903

>  <Formula> (2,707)
C30H28Br2N2Na2O9

>  <MolWeight> (2,707)
766.33886

>  <Cat> (2,707)
S5786

>  <Name> (2,707)
Bromfenac sodium hydrate

>  <Synonyms> (2,707)
Bromsite, Bromday, Prolensa, Xibrom

>  <Target> (2,707)
COX

>  <Form> (2,707)
Sodium hydrate

>  <CAS> (2,707)
120638-55-3

>  <URL> (2,707)
http://www.selleckchem.com/products/bromfenac-sodium-hydrate.html

$$$$

csChFnd80/01142513072D

 63 62  0  0  0  0  0  0  0  0999 V2000
   20.6118   13.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   12.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (2,708)
5906

>  <Formula> (2,708)
C57H104O6

>  <MolWeight> (2,708)
885.43206

>  <Cat> (2,708)
S3590

>  <Name> (2,708)
Triolein

>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
Interleukins,MMP,ROS

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
122-32-7

>  <URL> (2,708)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.1544    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    4.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    3.2561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7956    1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    5.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    7.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    7.8685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,709)
5907

>  <Formula> (2,709)
C21H22F2N6O2

>  <MolWeight> (2,709)
428.4351864

>  <Cat> (2,709)
S5860

>  <Name> (2,709)
Larotrectinib

>  <Synonyms> (2,709)
Vitrakvi, LOXO-101, ARRY-470

>  <Target> (2,709)
Trk receptor

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
1223403-58-4

>  <URL> (2,709)
http://www.selleckchem.com/products/larotrectinib.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    4.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5501    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2868    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1145    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,710)
5911

>  <Formula> (2,710)
C23H28O6

>  <MolWeight> (2,710)
400.46482

>  <Cat> (2,710)
S5489

>  <Name> (2,710)
Prednisone acetate

>  <Synonyms> (2,710)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (2,710)
Glucocorticoid Receptor

>  <Form> (2,710)
Free Base

>  <CAS> (2,710)
125-10-0

>  <URL> (2,710)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    9.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9733    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    2.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5604    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
 16  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  7  6  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,711)
5912

>  <Formula> (2,711)
C22H34O5

>  <MolWeight> (2,711)
378.50236

>  <Cat> (2,711)
S4436

>  <Name> (2,711)
Pleuromutilin

>  <Synonyms> (2,711)
Drosophilin B, Mutilin 14-glycolate

>  <Target> (2,711)
Antibiotics,Bacterial

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
125-65-5

>  <URL> (2,711)
http://www.selleckchem.com/products/pleuromutilin.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2126    4.1957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    4.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
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  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,712)
5914

>  <Formula> (2,712)
C16H13Cl2N3O2

>  <MolWeight> (2,712)
350.19932

>  <Cat> (2,712)
S0374

>  <Name> (2,712)
GDC046

>  <Synonyms> (2,712)
N/A

>  <Target> (2,712)
JAK

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
1258292-64-6

>  <URL> (2,712)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,713)
5917

>  <Formula> (2,713)
C21H25ClN2O3

>  <MolWeight> (2,713)
388.8878

>  <Cat> (2,713)
S5864

>  <Name> (2,713)
Levocetirizine

>  <Synonyms> (2,713)
LCZ, (R)-Cetirizine

>  <Target> (2,713)
Histamine Receptor

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
130018-77-8

>  <URL> (2,713)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6687    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8102    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,714)
5920

>  <Formula> (2,714)
C20H24N2O2

>  <MolWeight> (2,714)
324.41676

>  <Cat> (2,714)
S4495

>  <Name> (2,714)
Quinine

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
Potassium Channel

>  <Form> (2,714)
Free Base

>  <CAS> (2,714)
130-95-0

>  <URL> (2,714)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.7325    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    2.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    7.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    4.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,715)
5921

>  <Formula> (2,715)
C23H23NO4S

>  <MolWeight> (2,715)
409.49802

>  <Cat> (2,715)
S3913

>  <Name> (2,715)
Pimethixene maleate

>  <Synonyms> (2,715)
Pimetixene maleate

>  <Target> (2,715)
5-HT Receptor,AChR,Adrenergic Receptor,Dopamine Receptor,Histamine Receptor

>  <Form> (2,715)
Maleate

>  <CAS> (2,715)
13187-06-9

>  <URL> (2,715)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/01142513072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    6.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579    2.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    4.9001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4619    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    8.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   10.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    9.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   11.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,716)
5924

>  <Formula> (2,716)
C16H16N6O

>  <MolWeight> (2,716)
308.33784

>  <Cat> (2,716)
S3515

>  <Name> (2,716)
Benpyrine racemate

>  <Synonyms> (2,716)
(Rac)-Benpyrine

>  <Target> (2,716)
TNF-alpha

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
1333714-43-4

>  <URL> (2,716)
http://www.selleckchem.com/products/benpyrine-racemate.html

$$$$

csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7383    2.8220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    6.8949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229    0.6509    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3216    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    0.7492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    7.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8755    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3095    4.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3095    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5974    5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4512    7.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 14 11  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 17 12  1  1  0  0  0
 12 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,717)
5925

>  <Formula> (2,717)
C19H18Cl2N3NaO6S

>  <MolWeight> (2,717)
510.32349

>  <Cat> (2,717)
S5969

>  <Name> (2,717)
Dicloxacillin Sodium hydrate

>  <Synonyms> (2,717)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (2,717)
Antineoplastic and Immunosuppressive Antibiotics,Immunology & Inflammation related,P450 (e.g. CYP17)

>  <Form> (2,717)
Sodium hydrate

>  <CAS> (2,717)
13412-64-1

>  <URL> (2,717)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/01142513072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.1156    9.5578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   12.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    7.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    9.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   14.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3466   13.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   11.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   13.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7595    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    8.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
 32  1  1  6  0  0  0
 17  2  1  6  0  0  0
  2 29  1  0  0  0  0
 20  3  1  1  0  0  0
  4 19  2  0  0  0  0
  5 29  2  0  0  0  0
 33  6  1  1  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
 37  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  1  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  1  0  0  0
 13 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14 18  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  1  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,718)
5926

>  <Formula> (2,718)
C30H49NO7S

>  <MolWeight> (2,718)
567.77756

>  <Cat> (2,718)
S3496

>  <Name> (2,718)
Lefamulin acetate (Xenleta)

>  <Synonyms> (2,718)
BC-3781 acetate

>  <Target> (2,718)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,718)
Free Base

>  <CAS> (2,718)
1350636-82-6

>  <URL> (2,718)
http://www.selleckchem.com/products/lefamulin-acetate.html

$$$$

csChFnd80/01142513072D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.2366    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695    6.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   11.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9424    8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3839    3.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4196    8.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  6  0  0  0
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 21 26  1  0  0  0  0
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 22 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 33  1  0  0  0  0
 30 39  1  0  0  0  0
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 32 38  1  1  0  0  0
 34 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
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 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,719)
5929

>  <Formula> (2,719)
C37H45NO12

>  <MolWeight> (2,719)
695.7527

>  <Cat> (2,719)
S4425

>  <Name> (2,719)
Rifamycin S

>  <Synonyms> (2,719)
N/A

>  <Target> (2,719)
Antibiotics,Bacterial,ROS

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
13553-79-2

>  <URL> (2,719)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/01142513072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    2.0364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3323    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    4.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,720)
5930

>  <Formula> (2,720)
C11H16ClNOS

>  <MolWeight> (2,720)
245.76884

>  <Cat> (2,720)
S0713

>  <Name> (2,720)
S107 hydrochloride

>  <Synonyms> (2,720)
N/A

>  <Target> (2,720)
Calcium Channel,FKBP

>  <Form> (2,720)
Hydrochloride

>  <CAS> (2,720)
1357476-46-0

>  <URL> (2,720)
http://www.selleckchem.com/products/s107-hydrochloride.html

$$$$

csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  2  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,721)
5938

>  <Formula> (2,721)
C21H23Cl3FN5O

>  <MolWeight> (2,721)
486.7976232

>  <Cat> (2,721)
S5190

>  <Name> (2,721)
Crizotinib hydrochloride

>  <Synonyms> (2,721)
Xalkori, PF-02341066 hydrochloride

>  <Target> (2,721)
ALK,Autophagy,c-Met,ROS1

>  <Form> (2,721)
Hydrochloride

>  <CAS> (2,721)
1415560-69-8

>  <URL> (2,721)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,722)
5940

>  <Formula> (2,722)
C52H60F2N8O7

>  <MolWeight> (2,722)
947.0790064

>  <Cat> (2,722)
S4434

>  <Name> (2,722)
Ledipasvir acetone

>  <Synonyms> (2,722)
GS-5885 acetone

>  <Target> (2,722)
HCV

>  <Form> (2,722)
Free Base

>  <CAS> (2,722)
1441674-54-9

>  <URL> (2,722)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,723)
5943

>  <Formula> (2,723)
C9H8N3NaO2S2

>  <MolWeight> (2,723)
277.29849

>  <Cat> (2,723)
S5963

>  <Name> (2,723)
Sulfathiazole sodium

>  <Synonyms> (2,723)
N/A

>  <Target> (2,723)
Anti-infection

>  <Form> (2,723)
Sodium

>  <CAS> (2,723)
144-74-1

>  <URL> (2,723)
http://www.selleckchem.com/products/sulfathiazole-sodium.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,724)
5944

>  <Formula> (2,724)
C32H37N7O3

>  <MolWeight> (2,724)
567.68128

>  <Cat> (2,724)
S8393

>  <Name> (2,724)
HG-9-91-01

>  <Synonyms> (2,724)
SIK inhibitor 1

>  <Target> (2,724)
SIK

>  <Form> (2,724)
Free Base

>  <CAS> (2,724)
1456858-58-4

>  <URL> (2,724)
http://www.selleckchem.com/products/hg-9-91-01.html

$$$$

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>  <Mol_ID> (2,725)
5946

>  <Formula> (2,725)
C38H59FO6

>  <MolWeight> (2,725)
630.8698632

>  <Cat> (2,725)
S5184

>  <Name> (2,725)
Dexamethasone palmitate

>  <Synonyms> (2,725)
DXP

>  <Target> (2,725)
Anti-infection,Glucocorticoid Receptor

>  <Form> (2,725)
Free Base

>  <CAS> (2,725)
14899-36-6

>  <URL> (2,725)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,726)
5949

>  <Formula> (2,726)
C26H25N5O

>  <MolWeight> (2,726)
423.5096

>  <Cat> (2,726)
S3231

>  <Name> (2,726)
UCB-9260

>  <Synonyms> (2,726)
N/A

>  <Target> (2,726)
NF-¦ÊB,TNF-alpha

>  <Form> (2,726)
Free Base

>  <CAS> (2,726)
1515888-53-5

>  <URL> (2,726)
http://www.selleckchem.com/products/ucb-9260.html

$$$$

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>  <Mol_ID> (2,727)
5952

>  <Formula> (2,727)
C9H8O4

>  <MolWeight> (2,727)
180.15742

>  <Cat> (2,727)
S2995

>  <Name> (2,727)
4-Hydroxyphenylpyruvic acid

>  <Synonyms> (2,727)
4-HPPA

>  <Target> (2,727)
COX

>  <Form> (2,727)
Free Base

>  <CAS> (2,727)
156-39-8

>  <URL> (2,727)
http://www.selleckchem.com/products/4-hydroxyphenylpyruvic-acid.html

$$$$

csChFnd80/01142513072D

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5953

>  <Formula> (2,728)
C18H19FN2O4S

>  <MolWeight> (2,728)
378.4178632

>  <Cat> (2,728)
S0796

>  <Name> (2,728)
JNJ-632

>  <Synonyms> (2,728)
N/A

>  <Target> (2,728)
HBV

>  <Form> (2,728)
Free Base

>  <CAS> (2,728)
1572510-42-9

>  <URL> (2,728)
http://www.selleckchem.com/products/jnj-632.html

$$$$

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M  END
>  <Mol_ID> (2,729)
5955

>  <Formula> (2,729)
C21H21BrN2O3

>  <MolWeight> (2,729)
429.30704

>  <Cat> (2,729)
S0183

>  <Name> (2,729)
NIBR189

>  <Synonyms> (2,729)
N/A

>  <Target> (2,729)
GPR

>  <Form> (2,729)
Free Base

>  <CAS> (2,729)
1599432-08-2

>  <URL> (2,729)
http://www.selleckchem.com/products/nibr189.html

$$$$

csChFnd80/01142513072D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,730)
5956

>  <Formula> (2,730)
C25H27N5

>  <MolWeight> (2,730)
397.51538

>  <Cat> (2,730)
S9678

>  <Name> (2,730)
AT-56

>  <Synonyms> (2,730)
N/A

>  <Target> (2,730)
PGDS

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
162640-98-4

>  <URL> (2,730)
http://www.selleckchem.com/products/at-56.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,731)
5963

>  <Formula> (2,731)
C16H12F3N3O2S

>  <MolWeight> (2,731)
367.3455896

>  <Cat> (2,731)
S0761

>  <Name> (2,731)
Desmethyl Celecoxib

>  <Synonyms> (2,731)
N/A

>  <Target> (2,731)
COX

>  <Form> (2,731)
Free Base

>  <CAS> (2,731)
170569-87-6

>  <URL> (2,731)
http://www.selleckchem.com/products/desmethyl-celecoxib.html

$$$$

csChFnd80/01142513072D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,732)
5967

>  <Formula> (2,732)
C10H12O2

>  <MolWeight> (2,732)
164.20108

>  <Cat> (2,732)
S3592

>  <Name> (2,732)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (2,732)
Benzenebutyric acid

>  <Target> (2,732)
Autophagy,HDAC

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
1821-12-1

>  <URL> (2,732)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/01142513072D

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  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,733)
5968

>  <Formula> (2,733)
C18H21N3O4

>  <MolWeight> (2,733)
343.37704

>  <Cat> (2,733)
S4945

>  <Name> (2,733)
Ethacridine lactate

>  <Synonyms> (2,733)
Acrinol

>  <Target> (2,733)
Anti-infection,PARG

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
1837-57-6

>  <URL> (2,733)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/01142513072D

 43 48  0  0  0  0  0  0  0  0999 V2000
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5972

>  <Formula> (2,734)
C32H34ClN7O3

>  <MolWeight> (2,734)
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>  <Cat> (2,734)
S9646

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>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
SIK

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Free Base

>  <CAS> (2,734)
1936529-65-5

>  <URL> (2,734)
http://www.selleckchem.com/products/ykl-05-099.html

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5973

>  <Formula> (2,735)
C20H27N3O8

>  <MolWeight> (2,735)
437.44368

>  <Cat> (2,735)
S6437

>  <Name> (2,735)
Oxolamine Citrate

>  <Synonyms> (2,735)
SKF-9976 citrate, AF-438 citrate

>  <Target> (2,735)
P450 (e.g. CYP17)

>  <Form> (2,735)
Citrate

>  <CAS> (2,735)
1949-20-8

>  <URL> (2,735)
http://www.selleckchem.com/products/oxolamine-citrate.html

$$$$

csChFnd80/01142513072D

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5985

>  <Formula> (2,736)
C13H9ClN2O6S

>  <MolWeight> (2,736)
356.73836

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S2968

>  <Name> (2,736)
CTPI-2

>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
Mitochondrial Metabolism

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
68003-38-3

>  <URL> (2,736)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

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5988

>  <Formula> (2,737)
C21H27NO4

>  <MolWeight> (2,737)
357.44338

>  <Cat> (2,737)
S3479

>  <Name> (2,737)
R243

>  <Synonyms> (2,737)
N/A

>  <Target> (2,737)
CCR

>  <Form> (2,737)
Free Base

>  <CAS> (2,737)
688352-84-3

>  <URL> (2,737)
http://www.selleckchem.com/products/r243.html

$$$$

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M  END
>  <Mol_ID> (2,738)
5990

>  <Formula> (2,738)
C20H20N6O7S4

>  <MolWeight> (2,738)
584.6688

>  <Cat> (2,738)
S5235

>  <Name> (2,738)
Cefodizime

>  <Synonyms> (2,738)
CEF, CDZ

>  <Target> (2,738)
Bacterial

>  <Form> (2,738)
Free Base

>  <CAS> (2,738)
69739-16-8

>  <URL> (2,738)
http://www.selleckchem.com/products/cefodizime.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,739)
5991

>  <Formula> (2,739)
C25H24N8O7S2

>  <MolWeight> (2,739)
612.63746

>  <Cat> (2,739)
S5186

>  <Name> (2,739)
Cefpiramide

>  <Synonyms> (2,739)
Cefpiramide acid, Cefpiramido, Cefpiramidum, WY-44635, SM-1652

>  <Target> (2,739)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,739)
Free Base

>  <CAS> (2,739)
70797-11-4

>  <URL> (2,739)
http://www.selleckchem.com/products/cefpiramide.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,740)
5993

>  <Formula> (2,740)
C40H42ClN5O7

>  <MolWeight> (2,740)
740.24378

>  <Cat> (2,740)
S0032

>  <Name> (2,740)
Batefenterol

>  <Synonyms> (2,740)
GSK961081, TD-5959

>  <Target> (2,740)
AChR,Adrenergic Receptor

>  <Form> (2,740)
Free Base

>  <CAS> (2,740)
743461-65-6

>  <URL> (2,740)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    1.2028    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    6.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540    4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4882    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4948    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
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  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
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 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,741)
5996

>  <Formula> (2,741)
C17H15N3O6

>  <MolWeight> (2,741)
357.3175

>  <Cat> (2,741)
S4842

>  <Name> (2,741)
Balsalazide

>  <Synonyms> (2,741)
Colazal, Giazo

>  <Target> (2,741)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (2,741)
Free Base

>  <CAS> (2,741)
80573-04-2

>  <URL> (2,741)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/01142513072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.2650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    3.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,742)
5997

>  <Formula> (2,742)
C21H16Cl2F4N4O3

>  <MolWeight> (2,742)
519.2763528

>  <Cat> (2,742)
S4947

>  <Name> (2,742)
Regorafenib Hydrochloride

>  <Synonyms> (2,742)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (2,742)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (2,742)
Hydrochloride

>  <CAS> (2,742)
835621-07-3

>  <URL> (2,742)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    6.7348    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1697   12.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,743)
6000

>  <Formula> (2,743)
C25H26N7O8P

>  <MolWeight> (2,743)
583.489801

>  <Cat> (2,743)
S7220

>  <Name> (2,743)
Fostemsavir

>  <Synonyms> (2,743)
BMS-663068, Rukobia

>  <Target> (2,743)
gp120/CD4

>  <Form> (2,743)
Free Base

>  <CAS> (2,743)
864953-29-7

>  <URL> (2,743)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,744)
6001

>  <Formula> (2,744)
C19H15F3N2O3

>  <MolWeight> (2,744)
376.3292096

>  <Cat> (2,744)
S3380

>  <Name> (2,744)
Tecovirimat

>  <Synonyms> (2,744)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (2,744)
Antiviral

>  <Form> (2,744)
Free Base

>  <CAS> (2,744)
869572-92-9

>  <URL> (2,744)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
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  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
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 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,745)
6005

>  <Formula> (2,745)
C27H31NO3

>  <MolWeight> (2,745)
417.53994

>  <Cat> (2,745)
S3449

>  <Name> (2,745)
GSK5182

>  <Synonyms> (2,745)
N/A

>  <Target> (2,745)
Estrogen/progestogen Receptor

>  <Form> (2,745)
Free Base

>  <CAS> (2,745)
877387-37-6

>  <URL> (2,745)
http://www.selleckchem.com/products/gsk5182.html

$$$$

csChFnd80/01142513072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7497    2.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,746)
6007

>  <Formula> (2,746)
C14H13N3OS

>  <MolWeight> (2,746)
271.33752

>  <Cat> (2,746)
S0981

>  <Name> (2,746)
BD750

>  <Synonyms> (2,746)
N/A

>  <Target> (2,746)
JAK,STAT

>  <Form> (2,746)
Free Base

>  <CAS> (2,746)
892686-59-8

>  <URL> (2,746)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
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  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,747)
6015

>  <Formula> (2,747)
C17H19ClFN3O3

>  <MolWeight> (2,747)
367.8024632

>  <Cat> (2,747)
S5008

>  <Name> (2,747)
Ciprofloxacin hydrochloride

>  <Synonyms> (2,747)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (2,747)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Topoisomerase

>  <Form> (2,747)
Hydrochloride

>  <CAS> (2,747)
93107-08-5

>  <URL> (2,747)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
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  1 13  1  0  0  0  0
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 16  2  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,748)
6021

>  <Formula> (2,748)
C18H20N2O2S

>  <MolWeight> (2,748)
328.4286

>  <Cat> (2,748)
S1997

>  <Name> (2,748)
Liranaftate

>  <Synonyms> (2,748)
M-732,Piritetrate

>  <Target> (2,748)
Fungal

>  <Form> (2,748)
Free Base

>  <CAS> (2,748)
88678-31-3

>  <URL> (2,748)
http://www.selleckchem.com/products/liranaftate.html

$$$$

csChFnd80/01142513072D

 39 40  0  0  0  0  0  0  0  0999 V2000
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    3.9508    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    2.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    5.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   10.7989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 17  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
  9 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,749)
6023

>  <Formula> (2,749)
C18H16N8Na2O7S3

>  <MolWeight> (2,749)
598.54358

>  <Cat> (2,749)
S5644

>  <Name> (2,749)
Ceftriaxone Sodium

>  <Synonyms> (2,749)
N/A

>  <Target> (2,749)
Antibiotics,Bacterial

>  <Form> (2,749)
Sodium

>  <CAS> (2,749)
74578-69-1

>  <URL> (2,749)
http://www.selleckchem.com/products/ceftriaxone-sodium.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,750)
6026

>  <Formula> (2,750)
C20H23N

>  <MolWeight> (2,750)
277.40332

>  <Cat> (2,750)
S5947

>  <Name> (2,750)
Amitriptyline

>  <Synonyms> (2,750)
MK-230, N-750, Ro41575

>  <Target> (2,750)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
50-48-6

>  <URL> (2,750)
http://www.selleckchem.com/products/amitriptyline.html

$$$$

csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.0474    9.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    7.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5498    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1823    9.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    6.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    8.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723   10.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    7.0024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8099   11.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 20  1  0  0  0  0
 23  4  1  0  0  0  0
  4  7  1  0  0  0  0
 21 15  1  0  0  0  0
 23 18  1  0  0  0  0
 17 14  1  0  0  0  0
  3 24  2  0  0  0  0
 27  9  2  0  0  0  0
 28  9  1  0  0  0  0
  8 13  1  0  0  0  0
  6 20  1  0  0  0  0
 14 11  2  0  0  0  0
 12  9  1  0  0  0  0
 19 21  1  0  0  0  0
 11  2  1  0  0  0  0
 22 26  1  0  0  0  0
  1 18  2  0  0  0  0
  8 10  1  0  0  0  0
 23  8  1  0  0  0  0
  2 20  2  0  0  0  0
 14  3  1  0  0  0  0
 25  5  1  0  0  0  0
 23 17  1  0  0  0  0
 10 25  1  0  0  0  0
 15 12  1  0  0  0  0
  7 22  1  0  0  0  0
 19  2  1  0  0  0  0
 16 24  1  0  0  0  0
 18  3  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,751)
6029

>  <Formula> (2,751)
C22H28Cl2O4

>  <MolWeight> (2,751)
427.36132

>  <Cat> (2,751)
E0001

>  <Name> (2,751)
DCPIB

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
Potassium Channel,VRAC

>  <Form> (2,751)
Free Base

>  <CAS> (2,751)
82749-70-0

>  <URL> (2,751)
http://www.selleckchem.com/products/dcpib.html

$$$$

csChFnd80/01142513072D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    6.0623    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,752)
6036

>  <Formula> (2,752)
C36H42BrO2P

>  <MolWeight> (2,752)
617.595241

>  <Cat> (2,752)
S9729

>  <Name> (2,752)
Visomitin (SKQ1)

>  <Synonyms> (2,752)
N/A

>  <Target> (2,752)
Others

>  <Form> (2,752)
Free Base

>  <CAS> (2,752)
934826-68-3

>  <URL> (2,752)
http://www.selleckchem.com/products/visomitin-skq1.html

$$$$

csChFnd80/01142513072D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    5.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4913    6.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    2.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,753)
6039

>  <Formula> (2,753)
C9H20N4O7

>  <MolWeight> (2,753)
296.2777

>  <Cat> (2,753)
S9737

>  <Name> (2,753)
Nor-NOHA acetate

>  <Synonyms> (2,753)
N¦Ø-Hydroxy-nor-L-Arginine acetate salt, N-OMega-hydroxy-L-norarginine acetate, N-Hydroxy-nor-L-arginine acetate

>  <Target> (2,753)
Arginase

>  <Form> (2,753)
acetate

>  <CAS> (2,753)
1140844-63-8

>  <URL> (2,753)
http://www.selleckchem.com/products/nor-noha-dihydrochloride.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,754)
6042

>  <Formula> (2,754)
C24H25N7O5

>  <MolWeight> (2,754)
491.4992

>  <Cat> (2,754)
S9779

>  <Name> (2,754)
Emavusertib (CA-4948)

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
FLT3,IRAK

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
1801344-14-8

>  <URL> (2,754)
http://www.selleckchem.com/products/ca-4948.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,755)
6043

>  <Formula> (2,755)
C25H20N6O3

>  <MolWeight> (2,755)
452.4647

>  <Cat> (2,755)
S9780

>  <Name> (2,755)
JH-X-119-01

>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
IRAK

>  <Form> (2,755)
Free Base

>  <CAS> (2,755)
2227368-54-7

>  <URL> (2,755)
http://www.selleckchem.com/products/jh-x-119-01.html

$$$$

csChFnd80/01142513072D

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6046

>  <Formula> (2,756)
C13H10O

>  <MolWeight> (2,756)
182.2179

>  <Cat> (2,756)
E0008

>  <Name> (2,756)
Atractylodin

>  <Synonyms> (2,756)
Atractydin

>  <Target> (2,756)
Interleukins

>  <Form> (2,756)
Free Base

>  <CAS> (2,756)
55290-63-6

>  <URL> (2,756)
http://www.selleckchem.com/products/atractylodin.html

$$$$

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>  <Mol_ID> (2,757)
6050

>  <Formula> (2,757)
C9H10N2O

>  <MolWeight> (2,757)
162.1885

>  <Cat> (2,757)
E0012

>  <Name> (2,757)
1-EBIO

>  <Synonyms> (2,757)
1-Ethylbenzimidazolinone, 1-Ethyl-2-benzimidazolinone

>  <Target> (2,757)
Potassium Channel

>  <Form> (2,757)
Free Base

>  <CAS> (2,757)
10045-45-1

>  <URL> (2,757)
http://www.selleckchem.com/products/1-ebio.html

$$$$

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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 25  1  0  0  0  0
 25 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  2  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,758)
6053

>  <Formula> (2,758)
C30H48O

>  <MolWeight> (2,758)
424.70152

>  <Cat> (2,758)
E0020

>  <Name> (2,758)
Lupenone

>  <Synonyms> (2,758)
Lup-20(29)-en-3-one, lupeone

>  <Target> (2,758)
Akt,Apoptosis related,Immunology & Inflammation related,PI3K

>  <Form> (2,758)
Free Base

>  <CAS> (2,758)
1617-70-5

>  <URL> (2,758)
http://www.selleckchem.com/products/lupenone.html

$$$$

csChFnd80/01142513072D

 60 68  0  0  0  0  0  0  0  0999 V2000
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    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2850   12.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3564   13.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
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 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (2,759)
6054

>  <Formula> (2,759)
C44H70O16

>  <MolWeight> (2,759)
855.017

>  <Cat> (2,759)
E0022

>  <Name> (2,759)
Ophiopogonin D

>  <Synonyms> (2,759)
OJV-VI, Deacetylophiopogonin C

>  <Target> (2,759)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
945619-74-9

>  <URL> (2,759)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6392    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,760)
6056

>  <Formula> (2,760)
C7H9NO

>  <MolWeight> (2,760)
123.15246

>  <Cat> (2,760)
E0025

>  <Name> (2,760)
2-Hydroxybenzylamine

>  <Synonyms> (2,760)
2-(Aminomethyl)phenol, 2-HOBA,  NSC 127870

>  <Target> (2,760)
Immunology & Inflammation related

>  <Form> (2,760)
Free Base

>  <CAS> (2,760)
932-30-9

>  <URL> (2,760)
http://www.selleckchem.com/products/2-hydroxybenzylamine.html

$$$$

csChFnd80/01142513072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.3971    5.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,761)
6059

>  <Formula> (2,761)
C8H4Cl2N2O2

>  <MolWeight> (2,761)
231.03556

>  <Cat> (2,761)
E0030

>  <Name> (2,761)
NS309

>  <Synonyms> (2,761)
N/A

>  <Target> (2,761)
Potassium Channel

>  <Form> (2,761)
Free Base

>  <CAS> (2,761)
18711-16-5

>  <URL> (2,761)
http://www.selleckchem.com/products/ns309.html

$$$$

csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.4016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.8546   15.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   12.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    7.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8630    7.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,762)
6065

>  <Formula> (2,762)
C21H29ClN2O4S

>  <MolWeight> (2,762)
440.98396

>  <Cat> (2,762)
S0087

>  <Name> (2,762)
JNJ 303

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
Potassium Channel

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
878489-28-2

>  <URL> (2,762)
http://www.selleckchem.com/products/jnj-303.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (2,763)
308.37276

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>  <Name> (2,763)
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>  <Synonyms> (2,763)
NSC23026

>  <Target> (2,763)
CXCR

>  <Form> (2,763)
Free Base

>  <CAS> (2,763)
6616-56-4

>  <URL> (2,763)
http://www.selleckchem.com/products/msx-127.html

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csChFnd80/01142513072D

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>  <Formula> (2,764)
C30H32F2O2

>  <MolWeight> (2,764)
462.5706864

>  <Cat> (2,764)
S0472

>  <Name> (2,764)
EC330

>  <Synonyms> (2,764)
N/A

>  <Target> (2,764)
Interleukins

>  <Form> (2,764)
Free Base

>  <CAS> (2,764)
2016795-77-8

>  <URL> (2,764)
http://www.selleckchem.com/products/ec330.html

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csChFnd80/01142513072D

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M  CFW  10 B_NG_STER 3
M  END
>  <Mol_ID> (2,765)
6080

>  <Formula> (2,765)
C15H10O4

>  <MolWeight> (2,765)
254.2375

>  <Cat> (2,765)
S0817

>  <Name> (2,765)
SKI-V

>  <Synonyms> (2,765)
N/A

>  <Target> (2,765)
Apoptosis related,PI3K,S1P Receptor,SPHK

>  <Form> (2,765)
Free Base

>  <CAS> (2,765)
24418-86-8

>  <URL> (2,765)
http://www.selleckchem.com/products/ski-v.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,766)
6083

>  <Formula> (2,766)
C16H14Cl2N2O4S

>  <MolWeight> (2,766)
401.26436

>  <Cat> (2,766)
S0855

>  <Name> (2,766)
TC-E 5003

>  <Synonyms> (2,766)
NSC 30176

>  <Target> (2,766)
AP-1,PRMT

>  <Form> (2,766)
Free Base

>  <CAS> (2,766)
17328-16-4

>  <URL> (2,766)
http://www.selleckchem.com/products/tc-e-5003.html

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6094

>  <Formula> (2,767)
C11H9BrN2O3S

>  <MolWeight> (2,767)
329.16976

>  <Cat> (2,767)
S3384

>  <Name> (2,767)
(E/Z)-IT-603

>  <Synonyms> (2,767)
N/A

>  <Target> (2,767)
NF-¦ÊB

>  <Form> (2,767)
Free Base

>  <CAS> (2,767)
292168-90-2

>  <URL> (2,767)
http://www.selleckchem.com/products/it-603.html

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csChFnd80/01142513072D

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2086257-77-2

>  <URL> (2,768)
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PRT2070

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JAK,Syk

>  <Form> (2,769)
Free Base

>  <CAS> (2,769)
1198300-79-6

>  <URL> (2,769)
http://www.selleckchem.com/products/cerdulatinib.html

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1221412-23-2

>  <URL> (2,770)
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125079-83-6

>  <URL> (2,771)
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    7.2765    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,772)
6107

>  <Formula> (2,772)
C13H18O2

>  <MolWeight> (2,772)
206.28082

>  <Cat> (2,772)
S5899

>  <Name> (2,772)
(R)-(-)-Ibuprofen

>  <Synonyms> (2,772)
(R)-Ibuprofen

>  <Target> (2,772)
NF-¦ÊB

>  <Form> (2,772)
Free Base

>  <CAS> (2,772)
51146-57-7

>  <URL> (2,772)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.6103    1.1840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    3.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    3.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3049    7.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3049    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  1  6  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,773)
6113

>  <Formula> (2,773)
C17H18ClN3

>  <MolWeight> (2,773)
299.79792

>  <Cat> (2,773)
S6174

>  <Name> (2,773)
NS8593?Hydrochloride

>  <Synonyms> (2,773)
N/A

>  <Target> (2,773)
Potassium Channel

>  <Form> (2,773)
Hydrochloride

>  <CAS> (2,773)
875755-24-1

>  <URL> (2,773)
http://www.selleckchem.com/products/ns8593-hydrochloride.html

$$$$

csChFnd80/01142513072D

 65 70  0  0  0  0  0  0  0  0999 V2000
    7.2748   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   10.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   13.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   12.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   15.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   12.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   17.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   18.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494   21.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   18.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0304    8.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    6.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9120    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   15.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9120   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   17.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   14.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9120    4.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9120   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180   18.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   16.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   19.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   19.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   20.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   17.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   21.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   21.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494   19.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  2 32  2  0  0  0  0
  3 33  2  0  0  0  0
  4 39  2  0  0  0  0
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  6 45  2  0  0  0  0
  7 57  2  0  0  0  0
 27  8  1  1  0  0  0
  8 30  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 36  1  0  0  0  0
 34 11  1  6  0  0  0
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 13 40  1  0  0  0  0
 13 45  1  0  0  0  0
 14 48  1  0  0  0  0
 14 50  1  0  0  0  0
 44 15  1  1  0  0  0
 15 57  1  0  0  0  0
 16 55  1  0  0  0  0
 16 65  2  0  0  0  0
 17 65  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 22  1  6  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  1  0  0  0
 44 49  1  0  0  0  0
 46 51  1  0  0  0  0
 47 50  1  0  0  0  0
 47 52  2  0  0  0  0
 49 53  1  0  0  0  0
 50 54  2  0  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 59  2  0  0  0  0
 53 60  1  0  0  0  0
 54 58  1  0  0  0  0
 56 58  2  0  0  0  0
 57 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  2  0  0  0  0
 62 64  2  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (2,774)
6116

>  <Formula> (2,774)
C47H65N11O7

>  <MolWeight> (2,774)
896.0885

>  <Cat> (2,774)
S6239

>  <Name> (2,774)
PMX-53

>  <Synonyms> (2,774)
N/A

>  <Target> (2,774)
CD markers,Immunology & Inflammation related

>  <Form> (2,774)
Free Base

>  <CAS> (2,774)
219639-75-5

>  <URL> (2,774)
http://www.selleckchem.com/products/pmx-53.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.5168    5.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    6.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    9.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    7.3370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    6.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1885    7.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  6  0  0  0
  4 15  2  0  0  0  0
 12  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,775)
6120

>  <Formula> (2,775)
C12H16N6O4

>  <MolWeight> (2,775)
308.29324

>  <Cat> (2,775)
S6347

>  <Name> (2,775)
5'-N-Ethylcarboxamidoadenosine (NECA)

>  <Synonyms> (2,775)
5'-(N-Ethylcarboxamido)adenosine, Adenosine-5'N-ethylcarboxamide, 5'-Ethylcarboxamidoadenosine

>  <Target> (2,775)
Adenosine Receptor,CD markers,Interleukins,JNK,p38 MAPK,TNF-alpha

>  <Form> (2,775)
Free Base

>  <CAS> (2,775)
35920-39-9

>  <URL> (2,775)
http://www.selleckchem.com/products/5-n-ethylcarboxamidoadenosine.html

$$$$

csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.1697    9.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    7.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   10.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697    8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   10.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,776)
6135

>  <Formula> (2,776)
C21H16N4O

>  <MolWeight> (2,776)
340.37794

>  <Cat> (2,776)
S6930

>  <Name> (2,776)
MK2 Inhibitor III

>  <Synonyms> (2,776)
MK2-IN-3

>  <Target> (2,776)
MAPKAPK2

>  <Form> (2,776)
Free Base

>  <CAS> (2,776)
724711-21-1

>  <URL> (2,776)
http://www.selleckchem.com/products/mk2-inhibitor-iii.html

$$$$

csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 32 12  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,777)
6146

>  <Formula> (2,777)
C26H26ClN3O4

>  <MolWeight> (2,777)
479.95534

>  <Cat> (2,777)
S7647

>  <Name> (2,777)
Lucitanib (E3810) hydrochloride

>  <Synonyms> (2,777)
AL3810

>  <Target> (2,777)
FGFR,VEGFR

>  <Form> (2,777)
Hydrochloride

>  <CAS> (2,777)
1058137-23-7

>  <URL> (2,777)
http://www.selleckchem.com/products/lucitanib.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.0355    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4355    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,778)
6180

>  <Formula> (2,778)
C23H25N3O4S2

>  <MolWeight> (2,778)
471.5923

>  <Cat> (2,778)
S0050

>  <Name> (2,778)
ML277

>  <Synonyms> (2,778)
CID-53347902

>  <Target> (2,778)
Potassium Channel

>  <Form> (2,778)
Free Base

>  <CAS> (2,778)
1401242-74-7

>  <URL> (2,778)
http://www.selleckchem.com/products/ml277.html

$$$$

csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,779)
6191

>  <Formula> (2,779)
C22H28FNa2O8P

>  <MolWeight> (2,779)
516.4046242

>  <Cat> (2,779)
E0174

>  <Name> (2,779)
Betamethasone sodium phosphate

>  <Synonyms> (2,779)
Betamethasone 21-Phosphate Disodium Salt

>  <Target> (2,779)
Immunology & Inflammation related

>  <Form> (2,779)
Sodium phosphate

>  <CAS> (2,779)
151-73-5

>  <URL> (2,779)
http://www.selleckchem.com/products/betamethasone-sodium-phosphate.html

$$$$

csChFnd80/01142513072D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    6.0199    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2640    1.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    3.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   12.2761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  1  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,780)
6193

>  <Formula> (2,780)
C25H33NaO8

>  <MolWeight> (2,780)
484.51449

>  <Cat> (2,780)
E0177

>  <Name> (2,780)
Hydrocortisone sodium succinate

>  <Synonyms> (2,780)
Hydrocortisone 21-hemisuccinate sodium salt

>  <Target> (2,780)
Glucocorticoid Receptor,Interleukins

>  <Form> (2,780)
Sodium succinate

>  <CAS> (2,780)
125-04-2

>  <URL> (2,780)
http://www.selleckchem.com/products/hydrocortisone-sodium-succinate.html

$$$$

csChFnd80/01142513072D

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    0.0000   14.4791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8585    9.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1334    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,781)
6199

>  <Formula> (2,781)
C25H33Cl4N3O5

>  <MolWeight> (2,781)
597.35862

>  <Cat> (2,781)
E0314

>  <Name> (2,781)
JTE-607 Dihydrochloride

>  <Synonyms> (2,781)
N/A

>  <Target> (2,781)
Interleukins,TNF-alpha

>  <Form> (2,781)
Dihydrochloride

>  <CAS> (2,781)
188791-09-5

>  <URL> (2,781)
http://www.selleckchem.com/products/jte-607-dihydrochloride.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,782)
6206

>  <Formula> (2,782)
C29H35ClFN7O3

>  <MolWeight> (2,782)
584.0847032

>  <Cat> (2,782)
E0368

>  <Name> (2,782)
Sunvozertinib

>  <Synonyms> (2,782)
DZD9008

>  <Target> (2,782)
EGFR

>  <Form> (2,782)
Free Base

>  <CAS> (2,782)
2370013-49-1

>  <URL> (2,782)
http://www.selleckchem.com/products/dzd9008.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,783)
6209

>  <Formula> (2,783)
C20H16

>  <MolWeight> (2,783)
256.34104

>  <Cat> (2,783)
E1022

>  <Name> (2,783)
7,12-Dimethylbenz[a]anthracene (DMBA)

>  <Synonyms> (2,783)
N/A

>  <Target> (2,783)
Others

>  <Form> (2,783)
Free Base

>  <CAS> (2,783)
57-97-6

>  <URL> (2,783)
http://www.selleckchem.com/products/7-12-dimethylbenz-a-anthracene-dmba.html

$$$$

csChFnd80/01142513072D

  1  0  0  0  0  0  0  0  0  0999 V2000
  236.7750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,784)
6217

>  <Formula> (2,784)
R

>  <Cat> (2,784)
P1209

>  <Name> (2,784)
TLQP-21 TFA

>  <Synonyms> (2,784)
TLQP-21 Trifluoroacetate

>  <Target> (2,784)
Complement System

>  <Form> (2,784)
Trifluoroacetate salt

>  <CAS> (2,784)
869988-94-3(free base)

>  <URL> (2,784)
http://www.selleckchem.com/products/tlqp-21-tfa.html

$$$$

csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,785)
6228

>  <Formula> (2,785)
C25H29N7O2

>  <MolWeight> (2,785)
459.54346

>  <Cat> (2,785)
S0726

>  <Name> (2,785)
XMD8-85 (ERK5-IN-1)

>  <Synonyms> (2,785)
N/A

>  <Target> (2,785)
ERK,LRRK2

>  <Form> (2,785)
Free Base

>  <CAS> (2,785)
1234479-76-5

>  <URL> (2,785)
http://www.selleckchem.com/products/xmd-8-85.html

$$$$

csChFnd80/01142513072D

 27 27  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  1  0  0  0
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 15  3  1  6  0  0  0
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 13  4  1  6  0  0  0
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 12 10  1  6  0  0  0
 10 18  1  0  0  0  0
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 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,786)
6230

>  <Formula> (2,786)
C17H27NO9

>  <MolWeight> (2,786)
389.39758

>  <Cat> (2,786)
S0822

>  <Name> (2,786)
TLR4-IN-C34

>  <Synonyms> (2,786)
TLR4-C34, C34, TLR4-C34-IN

>  <Target> (2,786)
TLR

>  <Form> (2,786)
Free Base

>  <CAS> (2,786)
40592-88-9

>  <URL> (2,786)
http://www.selleckchem.com/products/tlr4-in-c34.html

$$$$

csChFnd80/01142513072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,787)
6233

>  <Formula> (2,787)
C18H22N2

>  <MolWeight> (2,787)
266.38068

>  <Cat> (2,787)
S0897

>  <Name> (2,787)
Cyclizine

>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
Histamine Receptor

>  <Form> (2,787)
Free Base

>  <CAS> (2,787)
82-92-8

>  <URL> (2,787)
http://www.selleckchem.com/products/cyclizine.html

$$$$

csChFnd80/01142513072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,788)
6240

>  <Formula> (2,788)
C21H21F3N2O2

>  <MolWeight> (2,788)
390.3988496

>  <Cat> (2,788)
S3383

>  <Name> (2,788)
RS102895

>  <Synonyms> (2,788)
N/A

>  <Target> (2,788)
CCR

>  <Form> (2,788)
Free Base

>  <CAS> (2,788)
300815-41-2

>  <URL> (2,788)
http://www.selleckchem.com/products/rs102895.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,789)
6247

>  <Formula> (2,789)
C21H22N4O4

>  <MolWeight> (2,789)
394.42378

>  <Cat> (2,789)
S5989

>  <Name> (2,789)
SKI-178

>  <Synonyms> (2,789)
N/A

>  <Target> (2,789)
SPHK

>  <Form> (2,789)
Free Base

>  <CAS> (2,789)
1259484-97-3

>  <URL> (2,789)
http://www.selleckchem.com/products/ski-178.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,790)
6252

>  <Formula> (2,790)
C26H36N6O2

>  <MolWeight> (2,790)
464.60304

>  <Cat> (2,790)
S6386

>  <Name> (2,790)
MRT67307

>  <Synonyms> (2,790)
IKK¦Å/TBK1 Inhibitor II

>  <Target> (2,790)
I¦ÊB/IKK,TBK1,ULK

>  <Form> (2,790)
Free Base

>  <CAS> (2,790)
1190378-57-4

>  <URL> (2,790)
http://www.selleckchem.com/products/mrt67307.html

$$$$

csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,791)
6257

>  <Formula> (2,791)
C27H23FN4O4S

>  <MolWeight> (2,791)
518.5593232

>  <Cat> (2,791)
S6764

>  <Name> (2,791)
Pamufetinib (TAS-115)

>  <Synonyms> (2,791)
N/A

>  <Target> (2,791)
c-Met,VEGFR

>  <Form> (2,791)
Free Base

>  <CAS> (2,791)
1190836-34-0

>  <URL> (2,791)
http://www.selleckchem.com/products/tas-115.html

$$$$

csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,792)
6258

>  <Formula> (2,792)
C21H28O2

>  <MolWeight> (2,792)
312.44582

>  <Cat> (2,792)
S6812

>  <Name> (2,792)
Z-Guggulsterone

>  <Synonyms> (2,792)
(Z)-Guggulsterone

>  <Target> (2,792)
Apoptosis related,Immunology & Inflammation related

>  <Form> (2,792)
Free Base

>  <CAS> (2,792)
39025-23-5

>  <URL> (2,792)
http://www.selleckchem.com/products/z-guggulsterone.html

$$$$

csChFnd80/01142513072D

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857679-55-1

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http://www.selleckchem.com/products/pf-4136309.html

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>  <Formula> (2,794)
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>  <MolWeight> (2,794)
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>  <Target> (2,794)
cGAS

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Free Base

>  <CAS> (2,794)
2378173-15-8

>  <URL> (2,794)
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2242952-69-6

>  <URL> (2,795)
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31721-94-5

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M  END
>  <Mol_ID> (2,797)
6299

>  <Formula> (2,797)
C27H27N5O3

>  <MolWeight> (2,797)
469.53498

>  <Cat> (2,797)
E0050

>  <Name> (2,797)
Seralutinib (GB002)

>  <Synonyms> (2,797)
PK10571

>  <Target> (2,797)
PDGFR

>  <Form> (2,797)
Free Base

>  <CAS> (2,797)
1619931-27-9

>  <URL> (2,797)
http://www.selleckchem.com/products/seralutinib-pk10571.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,798)
6302

>  <Formula> (2,798)
C16H11N3O2

>  <MolWeight> (2,798)
277.27744

>  <Cat> (2,798)
E0072

>  <Name> (2,798)
Indirubin-3¡ä-oxime

>  <Synonyms> (2,798)
IDR3O, I3O

>  <Target> (2,798)
CDK,GSK-3,JNK,Wnt/beta-catenin

>  <Form> (2,798)
Free Base

>  <CAS> (2,798)
667463-82-3

>  <URL> (2,798)
http://www.selleckchem.com/products/indirubin-3-oxime.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,799)
6306

>  <Formula> (2,799)
C12H10FNO

>  <MolWeight> (2,799)
203.2123032

>  <Cat> (2,799)
E0084

>  <Name> (2,799)
Fluorofenidone

>  <Synonyms> (2,799)
AKF-PD

>  <Target> (2,799)
NADPH-oxidase

>  <Form> (2,799)
Free Base

>  <CAS> (2,799)
848353-85-5

>  <URL> (2,799)
http://www.selleckchem.com/products/fluorofenidone.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,800)
6314

>  <Formula> (2,800)
C15H16N2O4

>  <MolWeight> (2,800)
288.29854

>  <Cat> (2,800)
E0127

>  <Name> (2,800)
C-170

>  <Synonyms> (2,800)
N/A

>  <Target> (2,800)
STING

>  <Form> (2,800)
Free Base

>  <CAS> (2,800)
346691-38-1

>  <URL> (2,800)
http://www.selleckchem.com/products/c-170.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,801)
6315

>  <Formula> (2,801)
C17H20N2O4

>  <MolWeight> (2,801)
316.3517

>  <Cat> (2,801)
E0128

>  <Name> (2,801)
C-171

>  <Synonyms> (2,801)
N/A

>  <Target> (2,801)
STING

>  <Form> (2,801)
Free Base

>  <CAS> (2,801)
2244881-69-2

>  <URL> (2,801)
http://www.selleckchem.com/products/c-171.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,802)
6316

>  <Formula> (2,802)
C15H22N2O2

>  <MolWeight> (2,802)
262.34738

>  <Cat> (2,802)
E0129

>  <Name> (2,802)
Oxysophocarpine

>  <Synonyms> (2,802)
OSC

>  <Target> (2,802)
Apoptosis related,Immunology & Inflammation related,Nrf2

>  <Form> (2,802)
Free Base

>  <CAS> (2,802)
26904-64-3

>  <URL> (2,802)
http://www.selleckchem.com/products/oxysophocarpine.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,803)
6317

>  <Formula> (2,803)
C21H18O11

>  <MolWeight> (2,803)
446.36102

>  <Cat> (2,803)
E0130

>  <Name> (2,803)
Apigenin-7-O-glucuronide

>  <Synonyms> (2,803)
Apigenin-7-glucuronide

>  <Target> (2,803)
TNF-alpha

>  <Form> (2,803)
Free Base

>  <CAS> (2,803)
29741-09-1

>  <URL> (2,803)
http://www.selleckchem.com/products/apigenin-7-o-glucuronide.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,804)
6318

>  <Formula> (2,804)
C21H18O12

>  <MolWeight> (2,804)
462.36042

>  <Cat> (2,804)
E0131

>  <Name> (2,804)
Luteolin-7-O-glucuronide

>  <Synonyms> (2,804)
Luteolin 7-glucuronide

>  <Target> (2,804)
Immunology & Inflammation related

>  <Form> (2,804)
Free Base

>  <CAS> (2,804)
29741-10-4

>  <URL> (2,804)
http://www.selleckchem.com/products/luteolin-7-o-glucuronide.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,805)
6323

>  <Formula> (2,805)
C27H29ClN2O4S2

>  <MolWeight> (2,805)
545.11316

>  <Cat> (2,805)
E0138

>  <Name> (2,805)
YQ128

>  <Synonyms> (2,805)
N/A

>  <Target> (2,805)
NLRP3

>  <Form> (2,805)
Free Base

>  <CAS> (2,805)
2454246-18-3

>  <URL> (2,805)
http://www.selleckchem.com/products/yq128.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,806)
6327

>  <Formula> (2,806)
C14H10N2O3S

>  <MolWeight> (2,806)
286.3058

>  <Cat> (2,806)
E0143

>  <Name> (2,806)
ITE

>  <Synonyms> (2,806)
2-(1¡äH-indole-3¡ä-carbonyl)-thiazole-4-carboxylic acid methyl ester

>  <Target> (2,806)
AhR

>  <Form> (2,806)
Free Base

>  <CAS> (2,806)
448906-42-1

>  <URL> (2,806)
http://www.selleckchem.com/products/ite.html

$$$$

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   11.2155    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  3  1  1  0  0  0
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  7  6  1  6  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,807)
6328

>  <Formula> (2,807)
C20H32ClNO4

>  <MolWeight> (2,807)
385.92538

>  <Cat> (2,807)
E0144

>  <Name> (2,807)
Vernakalant (RSD1235) Hydrochloride

>  <Synonyms> (2,807)
MK-6621

>  <Target> (2,807)
Potassium Channel,Sodium Channel

>  <Form> (2,807)
Hydrochloride

>  <CAS> (2,807)
748810-28-8

>  <URL> (2,807)
http://www.selleckchem.com/products/vernakalant-rsd1235-hydrochloride.html

$$$$

csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,808)
6329

>  <Formula> (2,808)
C12H20O2

>  <MolWeight> (2,808)
196.286

>  <Cat> (2,808)
E0148

>  <Name> (2,808)
Linalyl Acetate

>  <Synonyms> (2,808)
Bergamiol, Bergamol, Linalool acetate

>  <Target> (2,808)
Immunology & Inflammation related

>  <Form> (2,808)
Free Base

>  <CAS> (2,808)
115-95-7

>  <URL> (2,808)
http://www.selleckchem.com/products/linalyl-acetate.html

$$$$

csChFnd80/01142513072D

 36 41  0  0  0  0  0  0  0  0999 V2000
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  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,809)
6343

>  <Formula> (2,809)
C29H33ClN6

>  <MolWeight> (2,809)
501.06552

>  <Cat> (2,809)
S9892

>  <Name> (2,809)
HM43239

>  <Synonyms> (2,809)
N/A

>  <Target> (2,809)
FLT3

>  <Form> (2,809)
free base

>  <CAS> (2,809)
2569527-64-4

>  <URL> (2,809)
http://www.selleckchem.com/products/hm43239.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,810)
6349

>  <Formula> (2,810)
C16H21IN2O2

>  <MolWeight> (2,810)
400.25461

>  <Cat> (2,810)
S9937

>  <Name> (2,810)
CU-CPD107

>  <Target> (2,810)
TLR

>  <Form> (2,810)
free base

>  <CAS> (2,810)
2573912-32-8

>  <URL> (2,810)
http://www.selleckchem.com/products/cu-cpd107.html

$$$$

csChFnd80/01142513072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,811)
6351

>  <Formula> (2,811)
C17H16Cl2N4O2

>  <MolWeight> (2,811)
379.24054

>  <Cat> (2,811)
S9945

>  <Name> (2,811)
G140

>  <Target> (2,811)
cGAS

>  <Form> (2,811)
free base

>  <CAS> (2,811)
2369751-07-3

>  <URL> (2,811)
http://www.selleckchem.com/products/g140.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
6353

>  <Formula> (2,812)
C21H22N2O3

>  <MolWeight> (2,812)
350.41098

>  <Cat> (2,812)
S9963

>  <Name> (2,812)
paquinimod

>  <Synonyms> (2,812)
ABR 25757

>  <Target> (2,812)
COVID-19,SARS-CoV

>  <Form> (2,812)
free base

>  <CAS> (2,812)
248282-01-1

>  <URL> (2,812)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,813)
6368

>  <Formula> (2,813)
C12H7ClF2N2O

>  <MolWeight> (2,813)
268.6465864

>  <Cat> (2,813)
E0105

>  <Name> (2,813)
ICA-27243

>  <Synonyms> (2,813)
N/A

>  <Target> (2,813)
Potassium Channel

>  <Form> (2,813)
free base

>  <CAS> (2,813)
325457-89-4

>  <URL> (2,813)
http://www.selleckchem.com/products/ica-27243.html

$$$$

csChFnd80/01142513072D

 51 53  0  0  0  0  0  0  0  0999 V2000
   13.1717    7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3843    6.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1717    8.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9557    9.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9557   10.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 45  1  0  0  0  0
 36 48  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  2  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <Mol_ID> (2,814)
6375

>  <Formula> (2,814)
C38H50N2O9

>  <MolWeight> (2,814)
678.8116

>  <Cat> (2,814)
E0192

>  <Name> (2,814)
Maropitant citrate

>  <Synonyms> (2,814)
N/A

>  <Target> (2,814)
Neurokinin Receptor

>  <Form> (2,814)
citrate monohydrate

>  <CAS> (2,814)
359875-09-5

>  <URL> (2,814)
http://www.selleckchem.com/products/maropitant-citrate.html

$$$$

csChFnd80/01142513072D

 47 51  0  0  0  0  0  0  0  0999 V2000
    4.9617    4.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,815)
6376

>  <Formula> (2,815)
C32H34Cl2O9

>  <MolWeight> (2,815)
633.51296

>  <Cat> (2,815)
E0193

>  <Name> (2,815)
Mometasone Furoate Hydrate

>  <Synonyms> (2,815)
SCH 32088 hydrate

>  <Target> (2,815)
Immunology & Inflammation related

>  <Form> (2,815)
Monohydrate

>  <CAS> (2,815)
141646-00-6

>  <URL> (2,815)
http://www.selleckchem.com/products/mometasone-furoate-hydrate.html

$$$$

csChFnd80/01142513072D

 25 29  0  0  0  0  0  0  0  0999 V2000
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 18  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,816)
6377

>  <Formula> (2,816)
C20H19NO4

>  <MolWeight> (2,816)
337.36916

>  <Cat> (2,816)
E0211

>  <Name> (2,816)
Dihydroberberine

>  <Synonyms> (2,816)
N/A

>  <Target> (2,816)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (2,816)
free base

>  <CAS> (2,816)
483-15-8

>  <URL> (2,816)
http://www.selleckchem.com/products/dihydroberberine.html

$$$$

csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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A   25
E
M  END
>  <Mol_ID> (2,817)
6378

>  <Formula> (2,817)
C20H28O4R

>  <MolWeight> (2,817)
332.43392

>  <Cat> (2,817)
E0233

>  <Name> (2,817)
14-Deoxy-11,12-didehydroandrographolide

>  <Synonyms> (2,817)
deAND

>  <Target> (2,817)
Immunology & Inflammation related

>  <Form> (2,817)
free base

>  <CAS> (2,817)
42895-58-9

>  <URL> (2,817)
http://www.selleckchem.com/products/14-deoxy-11-12-didehydroandrographolide.html

$$$$

csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,818)
6379

>  <Formula> (2,818)
C6H12O5

>  <MolWeight> (2,818)
164.15648

>  <Cat> (2,818)
E0245

>  <Name> (2,818)
Rhamnose

>  <Synonyms> (2,818)
L-Rhamnose

>  <Target> (2,818)
Others

>  <Form> (2,818)
free base

>  <CAS> (2,818)
3615-41-6

>  <URL> (2,818)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,819)
6390

>  <Formula> (2,819)
C16H12F3NOS

>  <MolWeight> (2,819)
323.3327896

>  <Cat> (2,819)
S0090

>  <Name> (2,819)
NS6180

>  <Synonyms> (2,819)
N/A

>  <Target> (2,819)
Potassium Channel

>  <Form> (2,819)
free base

>  <CAS> (2,819)
353262-04-1

>  <URL> (2,819)
http://www.selleckchem.com/products/ns6180.html

$$$$

csChFnd80/01142513072D

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Taprenepag

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CP-544326

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Prostaglandin Receptor

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free base

>  <CAS> (2,820)
752187-80-7

>  <URL> (2,820)
http://www.selleckchem.com/products/cp544326.html

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E6005

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PDE

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free base

>  <CAS> (2,821)
947620-48-6

>  <URL> (2,821)
http://www.selleckchem.com/products/e6005.html

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>  <Mol_ID> (2,822)
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>  <Formula> (2,822)
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S0291

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3-[(Thien-2-yl)methylene]-2-indolinone

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VEGFR

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free base

>  <CAS> (2,822)
62540-08-3

>  <URL> (2,822)
http://www.selleckchem.com/products/su5208.html

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csChFnd80/01142513072D

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6401

>  <Formula> (2,823)
C11H8N2S

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S0311

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SKA-31

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Naphtho[1,2-d]thiazol-2-ylamine

>  <Target> (2,823)
Potassium Channel

>  <Form> (2,823)
free base

>  <CAS> (2,823)
40172-65-4

>  <URL> (2,823)
http://www.selleckchem.com/products/ska-31.html

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>  <Formula> (2,824)
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>  <Name> (2,824)
SB 242235

>  <Synonyms> (2,824)
N/A

>  <Target> (2,824)
p38 MAPK

>  <Form> (2,824)
free base

>  <CAS> (2,824)
193746-75-7

>  <URL> (2,824)
http://www.selleckchem.com/products/sb-242235.html

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p38 MAPK

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1670-87-7

>  <URL> (2,825)
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6419

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C16H10FN3O2

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295.2679032

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S0550

>  <Name> (2,826)
5'-Fluoroindirubinoxime

>  <Synonyms> (2,826)
5'-FIO, compound 13

>  <Target> (2,826)
FLT3

>  <Form> (2,826)
free base

>  <CAS> (2,826)
861214-33-7

>  <URL> (2,826)
http://www.selleckchem.com/products/5-fluoroindirubinoxime.html

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6425

>  <Formula> (2,827)
C17H13BrClF2IN2O2

>  <MolWeight> (2,827)
557.5555964

>  <Cat> (2,827)
S0739

>  <Name> (2,827)
PD184161

>  <Target> (2,827)
MEK

>  <Form> (2,827)
free base

>  <CAS> (2,827)
212631-67-9

>  <URL> (2,827)
http://www.selleckchem.com/products/pd184161.html

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csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,828)
6428

>  <Formula> (2,828)
C16H11ClF3N3O2S

>  <MolWeight> (2,828)
401.7906496

>  <Cat> (2,828)
S0762

>  <Name> (2,828)
SC 236

>  <Synonyms> (2,828)
N/A

>  <Target> (2,828)
COX

>  <Form> (2,828)
free base

>  <CAS> (2,828)
170569-86-5

>  <URL> (2,828)
http://www.selleckchem.com/products/sc-236.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,829)
6429

>  <Formula> (2,829)
C16H14N2O2

>  <MolWeight> (2,829)
266.29456

>  <Cat> (2,829)
S0763

>  <Name> (2,829)
Tyrphostin AG1433

>  <Synonyms> (2,829)
SU1433, AG1433

>  <Target> (2,829)
PDGFR,VEGFR

>  <Form> (2,829)
free base

>  <CAS> (2,829)
168835-90-3

>  <URL> (2,829)
http://www.selleckchem.com/products/tyrphostin-ag1433.html

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>  <Mol_ID> (2,830)
6434

>  <Formula> (2,830)
C13H9ClFNO2

>  <MolWeight> (2,830)
265.6674632

>  <Cat> (2,830)
S0844

>  <Name> (2,830)
NDMC101

>  <Target> (2,830)
ERK,JNK,NF-¦ÊB,p38 MAPK

>  <Form> (2,830)
free base

>  <CAS> (2,830)
1308631-40-4

>  <URL> (2,830)
http://www.selleckchem.com/products/ndmc101.html

$$$$

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M  END
>  <Mol_ID> (2,831)
6435

>  <Formula> (2,831)
C23H28N2O4

>  <MolWeight> (2,831)
396.47942

>  <Cat> (2,831)
S0846

>  <Name> (2,831)
Euquinine

>  <Synonyms> (2,831)
N/A

>  <Target> (2,831)
Anti-infection

>  <Form> (2,831)
free base

>  <CAS> (2,831)
83-75-0

>  <URL> (2,831)
http://www.selleckchem.com/products/euquinine.html

$$$$

csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,832)
6475

>  <Formula> (2,832)
C11H8Cl2N2O2

>  <MolWeight> (2,832)
271.09942

>  <Cat> (2,832)
S3540

>  <Name> (2,832)
UTL-5g

>  <Synonyms> (2,832)
GBL-5g

>  <Target> (2,832)
TNF-alpha

>  <Form> (2,832)
free base

>  <CAS> (2,832)
646530-37-2

>  <URL> (2,832)
http://www.selleckchem.com/products/utl-5g.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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A   35
(E)
M  END
>  <Mol_ID> (2,833)
6478

>  <Formula> (2,833)
C28H27N3O3R

>  <MolWeight> (2,833)
453.53228

>  <Cat> (2,833)
S3552

>  <Name> (2,833)
SIS3

>  <Synonyms> (2,833)
N/A

>  <Target> (2,833)
TGF-beta/Smad

>  <Form> (2,833)
free base

>  <CAS> (2,833)
1009104-85-1

>  <URL> (2,833)
http://www.selleckchem.com/products/sis3.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,834)
6492

>  <Formula> (2,834)
C23H20N2O3

>  <MolWeight> (2,834)
372.4165

>  <Cat> (2,834)
S6641

>  <Name> (2,834)
GW284543 (UNC10225170)

>  <Target> (2,834)
MEK

>  <Form> (2,834)
free base

>  <CAS> (2,834)
790186-68-4

>  <URL> (2,834)
http://www.selleckchem.com/products/gw284543.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,835)
6499

>  <Formula> (2,835)
C18H22N4O2

>  <MolWeight> (2,835)
326.39288

>  <Cat> (2,835)
S6978

>  <Name> (2,835)
VU0071063

>  <Synonyms> (2,835)
N/A

>  <Target> (2,835)
Potassium Channel

>  <Form> (2,835)
free base

>  <CAS> (2,835)
333415-38-6

>  <URL> (2,835)
http://www.selleckchem.com/products/vu0071063.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,836)
6504

>  <Formula> (2,836)
C34H36Cl2N8O4

>  <MolWeight> (2,836)
691.60684

>  <Cat> (2,836)
S7715

>  <Name> (2,836)
FIIN-3

>  <Target> (2,836)
FGFR

>  <Form> (2,836)
free base

>  <CAS> (2,836)
1637735-84-2

>  <URL> (2,836)
http://www.selleckchem.com/products/fiin-3.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,837)
6507

>  <Formula> (2,837)
C25H20F3N5O2

>  <MolWeight> (2,837)
479.4538096

>  <Cat> (2,837)
E0340

>  <Name> (2,837)
CSF1R-IN-1

>  <Synonyms> (2,837)
N/A

>  <Target> (2,837)
CSF-1R

>  <Form> (2,837)
free base

>  <CAS> (2,837)
2095849-04-8

>  <URL> (2,837)
http://www.selleckchem.com/products/csf1r-in-1.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,838)
6516

>  <Formula> (2,838)
C21H18O5

>  <MolWeight> (2,838)
350.36462

>  <Cat> (2,838)
E0378

>  <Name> (2,838)
PAP-1

>  <Synonyms> (2,838)
5-(4-Phenoxybutoxy)psoralen

>  <Target> (2,838)
Potassium Channel

>  <Form> (2,838)
free base

>  <CAS> (2,838)
870653-45-5

>  <URL> (2,838)
http://www.selleckchem.com/products/pap-1.html

$$$$

csChFnd80/01142513072D

 17 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,839)
6519

>  <Formula> (2,839)
C14H10N2O

>  <MolWeight> (2,839)
222.242

>  <Cat> (2,839)
E0381

>  <Name> (2,839)
(E/Z)-GSK-3¦Â inhibitor 1

>  <Synonyms> (2,839)
N/A

>  <Target> (2,839)
GSK-3

>  <Form> (2,839)
free base

>  <CAS> (2,839)
3367-88-2

>  <URL> (2,839)
http://www.selleckchem.com/products/e-z-gsk-3beta-inhibitor-1.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,840)
6523

>  <Formula> (2,840)
C22H21ClN2O4S

>  <MolWeight> (2,840)
444.93114

>  <Cat> (2,840)
E0395

>  <Name> (2,840)
Vercirnon

>  <Synonyms> (2,840)
GSK-1605786, CCX-282, Traficet-EN

>  <Target> (2,840)
CCR

>  <Form> (2,840)
free base

>  <CAS> (2,840)
698394-73-9

>  <URL> (2,840)
http://www.selleckchem.com/products/vercirnon.html

$$$$

csChFnd80/01142513072D

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6526

>  <Formula> (2,841)
C13H7ClF2INO2

>  <MolWeight> (2,841)
409.5544564

>  <Cat> (2,841)
E0404

>  <Name> (2,841)
Zapnometinib (PD0184264)

>  <Synonyms> (2,841)
ATR-002

>  <Target> (2,841)
MEK

>  <Form> (2,841)
free base

>  <CAS> (2,841)
303175-44-2

>  <URL> (2,841)
http://www.selleckchem.com/products/zapnometinib-pd0184264.html

$$$$

csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,842)
6542

>  <Formula> (2,842)
C16H10BrN3O2

>  <MolWeight> (2,842)
356.1735

>  <Cat> (2,842)
E0474

>  <Name> (2,842)
7BIO

>  <Synonyms> (2,842)
7-bromoindirubin-3-oxime

>  <Target> (2,842)
CDK,GSK-3

>  <Form> (2,842)
free base

>  <CAS> (2,842)
916440-85-2

>  <URL> (2,842)
http://www.selleckchem.com/products/7bio.html

$$$$

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>  <Mol_ID> (2,843)
6545

>  <Formula> (2,843)
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>  <MolWeight> (2,843)
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>  <Cat> (2,843)
E0482

>  <Name> (2,843)
MP-A08

>  <Synonyms> (2,843)
N/A

>  <Target> (2,843)
S1P Receptor

>  <Form> (2,843)
free base

>  <CAS> (2,843)
219832-49-2

>  <URL> (2,843)
http://www.selleckchem.com/products/mp-a08.html

$$$$

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864289-85-0

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>  <CAS> (2,845)
1454885-45-0

>  <URL> (2,845)
http://www.selleckchem.com/products/sp-8356.html

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csChFnd80/01142513072D

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COX

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free base

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189954-96-9

>  <URL> (2,846)
http://www.selleckchem.com/products/firocoxib.html

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289656-45-7

>  <URL> (2,847)
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51627-14-6

>  <URL> (2,848)
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,849)
6557

>  <Formula> (2,849)
C16H12O5

>  <MolWeight> (2,849)
284.26348

>  <Cat> (2,849)
E0526

>  <Name> (2,849)
sappanone A

>  <Target> (2,849)
Heme Oxygenase,NF-¦ÊB,Nrf2,p38 MAPK

>  <Form> (2,849)
free base

>  <CAS> (2,849)
102067-84-5

>  <URL> (2,849)
http://www.selleckchem.com/products/sappanone-a.html

$$$$

csChFnd80/01142513072D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   10.4925    4.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1288    4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5603    4.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9030    1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 36  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  1  0  0  0
 14 20  1  1  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  6  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,850)
6561

>  <Formula> (2,850)
C27H36O8

>  <MolWeight> (2,850)
488.56994

>  <Cat> (2,850)
E0530

>  <Name> (2,850)
Prednicarbate

>  <Synonyms> (2,850)
Dermatop

>  <Target> (2,850)
Others

>  <Form> (2,850)
free base

>  <CAS> (2,850)
73771-04-7

>  <URL> (2,850)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.6793    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9793    3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    5.0373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.2793    5.0373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 18 15  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,851)
6563

>  <Formula> (2,851)
C14H10N4O3

>  <MolWeight> (2,851)
282.2542

>  <Cat> (2,851)
E0533

>  <Name> (2,851)
IRAK-4 protein kinase inhibitor 2

>  <Target> (2,851)
IRAK

>  <Form> (2,851)
free base

>  <CAS> (2,851)
301675-24-1

>  <URL> (2,851)
http://www.selleckchem.com/products/irak-4-protein-kinase-inhibitor-2.html

$$$$

csChFnd80/01142513072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  2  0  0  0  0
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 12 13  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,852)
6564

>  <Formula> (2,852)
C15H11BrN2O

>  <MolWeight> (2,852)
315.16464

>  <Cat> (2,852)
E0534

>  <Name> (2,852)
WAY-340935

>  <Synonyms> (2,852)
VEGFR2-IN-2

>  <Target> (2,852)
VEGFR

>  <Form> (2,852)
free base

>  <CAS> (2,852)
737818-56-3

>  <URL> (2,852)
http://www.selleckchem.com/products/way-340935.html

$$$$

csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7780    5.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  1  0  0  0
 18 22  1  6  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
 15 13  1  1  0  0  0
  1 13  1  1  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
  7 27  1  6  0  0  0
  3 28  1  1  0  0  0
  2 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,853)
6581

>  <Formula> (2,853)
C16H22O11

>  <MolWeight> (2,853)
390.33928

>  <Cat> (2,853)
E0671

>  <Name> (2,853)
Deacetylasperulosidic acid

>  <Target> (2,853)
Antioxidant,SOD

>  <Form> (2,853)
free base

>  <CAS> (2,853)
14259-55-3

>  <URL> (2,853)
http://www.selleckchem.com/products/deacetylasperulosidic-acid.html

$$$$

csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,854)
6588

>  <Formula> (2,854)
C6H4O4

>  <MolWeight> (2,854)
140.09356

>  <Cat> (2,854)
E0749

>  <Name> (2,854)
Coumalic acid

>  <Target> (2,854)
Anti-infection

>  <Form> (2,854)
free base

>  <CAS> (2,854)
500-05-0

>  <URL> (2,854)
http://www.selleckchem.com/products/coumalic-acid.html

$$$$

csChFnd80/01142513072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    7.0197    5.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5543    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7668    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9793    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  1  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  6  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  6  0  0  0
 13 19  1  0  0  0  0
 15 25  1  1  0  0  0
 26 27  1  0  0  0  0
 11 26  1  1  0  0  0
  6 28  1  1  0  0  0
 10 29  1  6  0  0  0
  9 30  1  6  0  0  0
  8 31  1  1  0  0  0
  7 32  1  1  0  0  0
M  END
>  <Mol_ID> (2,855)
6592

>  <Formula> (2,855)
C22H33NO4

>  <MolWeight> (2,855)
375.50172

>  <Cat> (2,855)
E0760

>  <Name> (2,855)
Neotuberostemonine

>  <Synonyms> (2,855)
NTS

>  <Target> (2,855)
Immunology & Inflammation related

>  <Form> (2,855)
free base

>  <CAS> (2,855)
143120-46-1

>  <URL> (2,855)
http://www.selleckchem.com/products/neotuberostemonine.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.4618    0.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2109    6.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7197    6.6513    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
  6 10  1  0  0  0  0
  3  6  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,856)
6596

>  <Formula> (2,856)
C7H8N6O2S

>  <MolWeight> (2,856)
240.24242

>  <Cat> (2,856)
E0780

>  <Name> (2,856)
MNITMT

>  <Target> (2,856)
Immunology & Inflammation related

>  <Form> (2,856)
free base

>  <CAS> (2,856)
177653-76-8

>  <URL> (2,856)
http://www.selleckchem.com/products/mntmt.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.8556    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4309    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 18  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,857)
6599

>  <Formula> (2,857)
C10H5ClN4O5S

>  <MolWeight> (2,857)
328.6885

>  <Cat> (2,857)
E0783

>  <Name> (2,857)
SM-7368

>  <Target> (2,857)
MMP,NF-¦ÊB

>  <Form> (2,857)
free base

>  <CAS> (2,857)
380623-76-7

>  <URL> (2,857)
http://www.selleckchem.com/products/sm-7368.html

$$$$

csChFnd80/01142513072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.4846    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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  1 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 26  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,858)
6604

>  <Formula> (2,858)
C17H12F4N2O2S

>  <MolWeight> (2,858)
384.3479928

>  <Cat> (2,858)
E0789

>  <Name> (2,858)
SC-58125

>  <Target> (2,858)
COX

>  <Form> (2,858)
free base

>  <CAS> (2,858)
162054-19-5

>  <URL> (2,858)
http://www.selleckchem.com/products/sc-58125.html

$$$$

csChFnd80/01142513072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,859)
6608

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C22H19F2NO3

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383.3879664

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E0793

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G5-7

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JAK

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free base

>  <CAS> (2,859)
939681-36-4

>  <URL> (2,859)
http://www.selleckchem.com/products/g5-7.html

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csChFnd80/01142513072D

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>  <Mol_ID> (2,860)
6609

>  <Formula> (2,860)
C12H11N3O4S

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293.29844

>  <Cat> (2,860)
E0794

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MID-1

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IGF-1R

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free base

>  <CAS> (2,860)
312608-54-1

>  <URL> (2,860)
http://www.selleckchem.com/products/mid-1.html

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csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,861)
6613

>  <Formula> (2,861)
C12H12N2O3S

>  <MolWeight> (2,861)
264.30028

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E0798

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WAY-119064

>  <Target> (2,861)
GSK-3

>  <Form> (2,861)
free base

>  <CAS> (2,861)
1198098-03-1

>  <URL> (2,861)
http://www.selleckchem.com/products/way-119064.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,862)
6616

>  <Formula> (2,862)
C21H17FN2NaO2

>  <MolWeight> (2,862)
371.3600532

>  <Cat> (2,862)
E0809

>  <Name> (2,862)
Timapiprant Sodium

>  <Synonyms> (2,862)
OC000459 sodium

>  <Target> (2,862)
Prostaglandin Receptor

>  <Form> (2,862)
Sodium salt

>  <CAS> (2,862)
950688-14-9

>  <URL> (2,862)
http://www.selleckchem.com/products/timapiprant-sodium.html

$$$$

csChFnd80/01142513072D

 42 44  0  0  0  0  0  0  0  0999 V2000
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A   42
.
M  END
>  <Mol_ID> (2,863)
6618

>  <Formula> (2,863)
C29H34N6O4RS2

>  <MolWeight> (2,863)
594.74806

>  <Cat> (2,863)
E0814

>  <Name> (2,863)
Masitinib mesylate

>  <Synonyms> (2,863)
AB-1010 mesylate

>  <Target> (2,863)
c-Kit,FAK,FGFR,PDGFR,Src

>  <Form> (2,863)
Mesylate

>  <CAS> (2,863)
1048007-93-7

>  <URL> (2,863)
https://www.selleckchem.com/products/masitinib-mesylate.html

$$$$

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 18 20  2  0  0  0  0
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 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,864)
6621

>  <Formula> (2,864)
C22H20N2O2

>  <MolWeight> (2,864)
344.4064

>  <Cat> (2,864)
E0820

>  <Name> (2,864)
OX02983

>  <Target> (2,864)
Anti-infection

>  <Form> (2,864)
free base

>  <URL> (2,864)
http://www.selleckchem.com/products/ox02983.html

$$$$

csChFnd80/01142513072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,865)
6622

>  <Formula> (2,865)
C24H18ClFN4O2

>  <MolWeight> (2,865)
448.8767232

>  <Cat> (2,865)
E0822

>  <Name> (2,865)
AST-1306

>  <Synonyms> (2,865)
Allitinib

>  <Target> (2,865)
EGFR

>  <Form> (2,865)
free base

>  <CAS> (2,865)
897383-62-9

>  <URL> (2,865)
http://www.selleckchem.com/products/ast-1306.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,866)
6627

>  <Formula> (2,866)
C21H22ClFN4O3

>  <MolWeight> (2,866)
432.8757832

>  <Cat> (2,866)
E0833

>  <Name> (2,866)
O-Demethyl-Gefitinib

>  <Target> (2,866)
EGFR

>  <Form> (2,866)
free base

>  <CAS> (2,866)
847949-49-9

>  <URL> (2,866)
http://www.selleckchem.com/products/o-demethyl-gefitinib.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
   15.7615    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,867)
6629

>  <Formula> (2,867)
C22H21F3N6O3S

>  <MolWeight> (2,867)
506.5007496

>  <Cat> (2,867)
E0835

>  <Name> (2,867)
CID-1517823

>  <Synonyms> (2,867)
ML328

>  <Target> (2,867)
Antiviral

>  <Form> (2,867)
free base

>  <CAS> (2,867)
634175-34-1

>  <URL> (2,867)
http://www.selleckchem.com/products/cid-1517823.html

$$$$

csChFnd80/01142513072D

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 14 20  1  0  0  0  0
 11 12  1  0  0  0  0
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  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,868)
6630

>  <Formula> (2,868)
C15H8Br2ClNO2

>  <MolWeight> (2,868)
429.49052

>  <Cat> (2,868)
E0934

>  <Name> (2,868)
Raf inhibitor 2

>  <Target> (2,868)
Raf

>  <Form> (2,868)
free base

>  <CAS> (2,868)
220904-99-4

>  <URL> (2,868)
http://www.selleckchem.com/products/raf-inhibitor-2.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 17 22  2  0  0  0  0
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M  END
>  <Mol_ID> (2,869)
6635

>  <Formula> (2,869)
C17H24ClN3O2

>  <MolWeight> (2,869)
337.84436

>  <Cat> (2,869)
E0943

>  <Name> (2,869)
NBD-556

>  <Target> (2,869)
HIV Protease

>  <Form> (2,869)
free base

>  <CAS> (2,869)
333353-44-9

>  <URL> (2,869)
http://www.selleckchem.com/products/nbd-556.html

$$$$

csChFnd80/01142513072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,870)
6636

>  <Formula> (2,870)
C15H8BrF6NO2

>  <MolWeight> (2,870)
428.1239392

>  <Cat> (2,870)
E0944

>  <Name> (2,870)
IMD-0560

>  <Target> (2,870)
I¦ÊB/IKK

>  <Form> (2,870)
free base

>  <CAS> (2,870)
439144-66-8

>  <URL> (2,870)
http://www.selleckchem.com/products/imd-0560.html

$$$$

csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,871)
6639

>  <Formula> (2,871)
C25H26ClN3O5

>  <MolWeight> (2,871)
483.94404

>  <Cat> (2,871)
E0948

>  <Name> (2,871)
Rebamipide mofetil

>  <Target> (2,871)
Procollagen C Proteinase

>  <Form> (2,871)
free base

>  <CAS> (2,871)
1527495-76-6

>  <URL> (2,871)
http://www.selleckchem.com/products/rebamipide-mofetil.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,872)
6641

>  <Formula> (2,872)
C19H33NO3

>  <MolWeight> (2,872)
323.47022

>  <Cat> (2,872)
E0956

>  <Name> (2,872)
MP07-66

>  <Target> (2,872)
phosphatase

>  <Form> (2,872)
free base

>  <CAS> (2,872)
1938056-90-6

>  <URL> (2,872)
http://www.selleckchem.com/products/mp07-66.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,873)
6649

>  <Formula> (2,873)
C25H26Cl2N4O3S

>  <MolWeight> (2,873)
533.46994

>  <Cat> (2,873)
E1048

>  <Name> (2,873)
JR14a

>  <Target> (2,873)
Complement System

>  <Form> (2,873)
free base

>  <CAS> (2,873)
2411440-41-8

>  <URL> (2,873)
http://www.selleckchem.com/products/jr14a.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,874)
6665

>  <Formula> (2,874)
C22H21N3O3

>  <MolWeight> (2,874)
375.42044

>  <Cat> (2,874)
E1126

>  <Name> (2,874)
AFN-1252

>  <Synonyms> (2,874)
Debio 1452

>  <Target> (2,874)
Anti-infection

>  <Form> (2,874)
free base

>  <CAS> (2,874)
620175-39-5

>  <URL> (2,874)
http://www.selleckchem.com/products/afn-1252.html

$$$$

csChFnd80/01142513072D

 22 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,875)
6677

>  <Formula> (2,875)
C17H29NO4

>  <MolWeight> (2,875)
311.41646

>  <Cat> (2,875)
E1153

>  <Name> (2,875)
LMT-28

>  <Target> (2,875)
Interleukins

>  <Form> (2,875)
free base

>  <CAS> (2,875)
1239600-18-0

>  <URL> (2,875)
http://www.selleckchem.com/products/lmt-28.html

$$$$

csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,876)
6690

>  <Formula> (2,876)
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>  <MolWeight> (2,876)
158.1519

>  <Cat> (2,876)
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>  <Name> (2,876)
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>  <Target> (2,876)
NLRP3,Nrf2

>  <Form> (2,876)
free base

>  <CAS> (2,876)
617-52-7

>  <URL> (2,876)
http://www.selleckchem.com/products/dimethyl-itaconate.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,877)
6699

>  <Formula> (2,877)
C18H20O4

>  <MolWeight> (2,877)
300.349

>  <Cat> (2,877)
E2203

>  <Name> (2,877)
DMU-212

>  <Target> (2,877)
ERK

>  <Form> (2,877)
free base

>  <CAS> (2,877)
134029-62-2

>  <URL> (2,877)
http://www.selleckchem.com/products/dmu-212.html

$$$$

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M  END
>  <Mol_ID> (2,878)
6702

>  <Formula> (2,878)
C5H3N5O2S3

>  <MolWeight> (2,878)
261.30462

>  <Cat> (2,878)
E2252

>  <Name> (2,878)
SU3327

>  <Target> (2,878)
JNK

>  <Form> (2,878)
free base

>  <CAS> (2,878)
40045-50-9

>  <URL> (2,878)
http://www.selleckchem.com/products/su3327.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,879)
6718

>  <Formula> (2,879)
C15H13N3O6

>  <MolWeight> (2,879)
331.28022

>  <Cat> (2,879)
E2390

>  <Name> (2,879)
Thalidomide-5-NH2-CH2-COOH

>  <Target> (2,879)
Trk receptor

>  <Form> (2,879)
free base

>  <CAS> (2,879)
2412056-27-8

>  <URL> (2,879)
http://www.selleckchem.com/products/thalidomide-5-nh2-ch2-cooh.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,880)
6720

>  <Formula> (2,880)
C18H16FN3O2

>  <MolWeight> (2,880)
325.3369432

>  <Cat> (2,880)
E2393

>  <Name> (2,880)
JNJ-10198409

>  <Target> (2,880)
PDGFR

>  <Form> (2,880)
free base

>  <CAS> (2,880)
627518-40-5

>  <URL> (2,880)
http://www.selleckchem.com/products/jnj-10198409.html

$$$$
>  <Mol_ID> (2,881)
6739

>  <Cat> (2,881)
E2548

>  <Name> (2,881)
N-(p-Coumaroyl) Serotonin

>  <Synonyms> (2,881)
p-coumaroylserotonin

>  <Target> (2,881)
PDGFR

>  <Form> (2,881)
free base

>  <CAS> (2,881)
68573-24-0

>  <URL> (2,881)
http://www.selleckchem.com/products/n--p-coumaroyl--serotonin.html

$$$$

csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,882)
6740

>  <Formula> (2,882)
C16H12FN3S

>  <MolWeight> (2,882)
297.3499832

>  <Cat> (2,882)
E2630

>  <Name> (2,882)
SKF-86002

>  <Target> (2,882)
Interleukins,p38 MAPK,TNF-alpha

>  <Form> (2,882)
free base

>  <CAS> (2,882)
72873-74-6

>  <URL> (2,882)
http://www.selleckchem.com/products/skf-86002.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,883)
6744

>  <Formula> (2,883)
C13H27ClN2O3

>  <MolWeight> (2,883)
294.81808

>  <Cat> (2,883)
E2634

>  <Name> (2,883)
H-Leu-Leu-OMe Hydrochloride

>  <Synonyms> (2,883)
H-LEU-LEU-OME HCL

>  <Target> (2,883)
Immunology & Inflammation related

>  <Form> (2,883)
hydrochloride

>  <CAS> (2,883)
6491-83-4

>  <URL> (2,883)
http://www.selleckchem.com/products/h-leu-leu-ome-hydrochloride.html

$$$$

csChFnd80/01142513072D

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>  <MolWeight> (2,884)
385.50314

>  <Cat> (2,884)
E2647

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AZ1495

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IRAK

>  <Form> (2,884)
free base

>  <CAS> (2,884)
2196204-23-4

>  <URL> (2,884)
http://www.selleckchem.com/products/az1495.html

$$$$

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>  <Mol_ID> (2,885)
6754

>  <Formula> (2,885)
C26H19ClN8

>  <MolWeight> (2,885)
478.93566

>  <Cat> (2,885)
E2651

>  <Name> (2,885)
Raf inhibitor 1

>  <Target> (2,885)
Raf

>  <Form> (2,885)
free base

>  <CAS> (2,885)
1093100-40-3

>  <URL> (2,885)
http://www.selleckchem.com/products/raf-inhibitor-1.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,886)
6759

>  <Formula> (2,886)
C15H11NO3

>  <MolWeight> (2,886)
253.25274

>  <Cat> (2,886)
E2664

>  <Name> (2,886)
Cridanimod

>  <Target> (2,886)
STING

>  <Form> (2,886)
free base

>  <CAS> (2,886)
38609-97-1

>  <URL> (2,886)
http://www.selleckchem.com/products/cridanimod.html

$$$$

csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,887)
6760

>  <Formula> (2,887)
C17H15NO4

>  <MolWeight> (2,887)
297.3053

>  <Cat> (2,887)
E2682

>  <Name> (2,887)
RPI-1

>  <Target> (2,887)
Akt,JNK

>  <Form> (2,887)
free base

>  <CAS> (2,887)
269730-03-2

>  <URL> (2,887)
http://www.selleckchem.com/products/rpi-1.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,888)
6765

>  <Formula> (2,888)
C12H20Cl4N4O

>  <MolWeight> (2,888)
378.1254

>  <Cat> (2,888)
E2690

>  <Name> (2,888)
3,3'-Diaminobenzidine tetrahydrochloride

>  <Synonyms> (2,888)
DAB

>  <Target> (2,888)
Dyes

>  <Form> (2,888)
Tetrahydrochloride Monohydride

>  <CAS> (2,888)
868272-85-9

>  <URL> (2,888)
http://www.selleckchem.com/products/3-3--diaminobenzidine-tetrahydrochloride.html

$$$$

csChFnd80/01142513072D

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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,889)
6769

>  <Formula> (2,889)
C18H39O7P

>  <MolWeight> (2,889)
398.471821

>  <Cat> (2,889)
E2699

>  <Name> (2,889)
Tris(2-butoxyethyl) phosphate

>  <Synonyms> (2,889)
TBEP

>  <Target> (2,889)
Immunology & Inflammation related

>  <Form> (2,889)
free base

>  <CAS> (2,889)
78-51-3

>  <URL> (2,889)
http://www.selleckchem.com/products/tris-2-butoxyethyl-phosphate.html

$$$$

csChFnd80/01142513072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.4388    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,890)
6772

>  <Formula> (2,890)
C14H14N2

>  <MolWeight> (2,890)
210.27436

>  <Cat> (2,890)
E2703

>  <Name> (2,890)
3-Amino-9-ethylcarbazole

>  <Synonyms> (2,890)
AEC

>  <Target> (2,890)
Others

>  <Form> (2,890)
free base

>  <CAS> (2,890)
132-32-1

>  <URL> (2,890)
http://www.selleckchem.com/products/3-amino-9-ethylcarbazole.html

$$$$

csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087    3.1205    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    3.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252    3.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,891)
6774

>  <Formula> (2,891)
C12H21N6O4P

>  <MolWeight> (2,891)
344.306701

>  <Cat> (2,891)
E2812

>  <Name> (2,891)
Antimalarial agent 1

>  <Target> (2,891)
Anti-infection

>  <Form> (2,891)
Phosphate

>  <CAS> (2,891)
84176-65-8

>  <URL> (2,891)
http://www.selleckchem.com/products/antimalarial-agent-1.html

$$$$

csChFnd80/01142513072D

 60 60  0  0  0  0  0  0  0  0999 V2000
   23.0360    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0360    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6111    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1863    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8857    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9739    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 55  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  1  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 54 60  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,892)
6794

>  <Formula> (2,892)
C35H55N9O16

>  <MolWeight> (2,892)
857.8619

>  <Cat> (2,892)
P1136

>  <Name> (2,892)
HIV Peptide T

>  <Synonyms> (2,892)
Peptide T

>  <Target> (2,892)
gp120/CD4

>  <Form> (2,892)
Diacetate

>  <CAS> (2,892)
106362-33-8

>  <URL> (2,892)
http://www.selleckchem.com/products/hiv-peptide-t.html

$$$$

csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    2.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    3.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    5.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6989    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    6.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,893)
6795

>  <Formula> (2,893)
C16H19N3O5

>  <MolWeight> (2,893)
333.33916

>  <Cat> (2,893)
P1152

>  <Name> (2,893)
Oglufanide

>  <Synonyms> (2,893)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Target> (2,893)
Antiviral,Bacterial,VEGFR

>  <Form> (2,893)
free base

>  <CAS> (2,893)
38101-59-6

>  <URL> (2,893)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,894)
6801

>  <Formula> (2,894)
C39H62N10O15

>  <MolWeight> (2,894)
910.96758

>  <Cat> (2,894)
P1161

>  <Name> (2,894)
Angstrom6

>  <Synonyms> (2,894)
A6 Peptide

>  <Target> (2,894)
CD markers

>  <Form> (2,894)
free base

>  <CAS> (2,894)
220334-14-5

>  <URL> (2,894)
http://www.selleckchem.com/products/angstrom6.html

$$$$

csChFnd80/01142513072D

 32 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,895)
6802

>  <Formula> (2,895)
C21H42N6O5

>  <MolWeight> (2,895)
458.59538

>  <Cat> (2,895)
P1164

>  <Name> (2,895)
LSKL, Inhibitor of Thrombospondin (TSP-1)

>  <Target> (2,895)
TGF-beta/Smad

>  <Form> (2,895)
free base

>  <CAS> (2,895)
283609-79-0

>  <URL> (2,895)
http://www.selleckchem.com/products/lskl--Inhibitor-of-thrombospondin--tsp-1--tfa-.html

$$$$
>  <Mol_ID> (2,896)
6805

>  <Cat> (2,896)
P1167

>  <Name> (2,896)
pm26TGF-¦Â1 peptide (TFA)

>  <Target> (2,896)
TGF-beta/Smad

>  <Form> (2,896)
free base

>  <URL> (2,896)
http://www.selleckchem.com/products/pm26tgf-beta1-peptide--tfa-.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,897)
6808

>  <Formula> (2,897)
C68H109N17O22S2

>  <MolWeight> (2,897)
1580.82376

>  <Cat> (2,897)
P1218

>  <Name> (2,897)
Disitertide(P144)

>  <Target> (2,897)
PI3K,TGF-beta/Smad

>  <Form> (2,897)
free base

>  <CAS> (2,897)
272105-42-7

>  <URL> (2,897)
http://www.selleckchem.com/products/disitertide.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,898)
6819

>  <Formula> (2,898)
C20H28O3

>  <MolWeight> (2,898)
316.43452

>  <Cat> (2,898)
S0947

>  <Name> (2,898)
Cafestol

>  <Synonyms> (2,898)
N/A

>  <Target> (2,898)
Apoptosis related,Immunology & Inflammation related,PI3K,ROS

>  <Form> (2,898)
free base

>  <CAS> (2,898)
469-83-0

>  <URL> (2,898)
http://www.selleckchem.com/products/cafestol.html

$$$$

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M  END
>  <Mol_ID> (2,899)
6823

>  <Formula> (2,899)
C30H26O12

>  <MolWeight> (2,899)
578.52024

>  <Cat> (2,899)
S3290

>  <Name> (2,899)
Procyanidin B2

>  <Synonyms> (2,899)
PCB2

>  <Target> (2,899)
NLRP3,PPAR

>  <Form> (2,899)
free base

>  <CAS> (2,899)
29106-49-8

>  <URL> (2,899)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

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M  END
>  <Mol_ID> (2,900)
6827

>  <Formula> (2,900)
C28H38O6

>  <MolWeight> (2,900)
470.59772

>  <Cat> (2,900)
S8587

>  <Name> (2,900)
Withaferin A

>  <Synonyms> (2,900)
WA, WFA

>  <Target> (2,900)
NF-¦ÊB

>  <Form> (2,900)
free base

>  <CAS> (2,900)
5119-48-2

>  <URL> (2,900)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

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M  END
>  <Mol_ID> (2,901)
6829

>  <Formula> (2,901)
C58H94O26

>  <MolWeight> (2,901)
1207.35136

>  <Cat> (2,901)
S9213

>  <Name> (2,901)
Jujuboside A

>  <Synonyms> (2,901)
N/A

>  <Target> (2,901)
Immunology & Inflammation related

>  <Form> (2,901)
free base

>  <CAS> (2,901)
55466-04-1

>  <URL> (2,901)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

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M  END
>  <Mol_ID> (2,902)
6838

>  <Formula> (2,902)
C33H33N9O2

>  <MolWeight> (2,902)
587.67422

>  <Cat> (2,902)
S7101

>  <Name> (2,902)
SCH772984

>  <Synonyms> (2,902)
N/A

>  <Target> (2,902)
ERK

>  <Form> (2,902)
free base

>  <CAS> (2,902)
942183-80-4

>  <URL> (2,902)
http://www.selleckchem.com/products/sch772984.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,903)
6839

>  <Formula> (2,903)
C22H27ClFN7O4S

>  <MolWeight> (2,903)
540.0106832

>  <Cat> (2,903)
S7108

>  <Name> (2,903)
Encorafenib (LGX818)

>  <Synonyms> (2,903)
N/A

>  <Target> (2,903)
Raf

>  <Form> (2,903)
free base

>  <CAS> (2,903)
1269440-17-6

>  <URL> (2,903)
http://www.selleckchem.com/products/lgx818.html

$$$$

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>  <Mol_ID> (2,904)
6840

>  <Formula> (2,904)
C17H19F3N6O

>  <MolWeight> (2,904)
380.3675696

>  <Cat> (2,904)
S8162

>  <Name> (2,904)
Upadacitinib (ABT-494)

>  <Synonyms> (2,904)
N/A

>  <Target> (2,904)
JAK

>  <Form> (2,904)
free base

>  <CAS> (2,904)
1310726-60-3

>  <URL> (2,904)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

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M  END
>  <Mol_ID> (2,905)
6841

>  <Formula> (2,905)
C32H30F2N4O4

>  <MolWeight> (2,905)
572.6018064

>  <Cat> (2,905)
S8381

>  <Name> (2,905)
BMS-986142

>  <Synonyms> (2,905)
N/A

>  <Target> (2,905)
BTK

>  <Form> (2,905)
free base

>  <CAS> (2,905)
1643368-58-4

>  <URL> (2,905)
http://www.selleckchem.com/products/bms-986142.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,906)
6843

>  <Formula> (2,906)
C26H27FN10

>  <MolWeight> (2,906)
498.5579832

>  <Cat> (2,906)
S8553

>  <Name> (2,906)
Avapritinib (BLU-285)

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
c-Kit,PDGFR

>  <Form> (2,906)
free base

>  <CAS> (2,906)
1703793-34-3

>  <URL> (2,906)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,907)
6846

>  <Formula> (2,907)
C20H23FN4O2

>  <MolWeight> (2,907)
370.4206232

>  <Cat> (2,907)
S8832

>  <Name> (2,907)
Branebrutinib (BMS-986195)

>  <Synonyms> (2,907)
N/A

>  <Target> (2,907)
BTK

>  <Form> (2,907)
free base

>  <CAS> (2,907)
1912445-55-6

>  <URL> (2,907)
http://www.selleckchem.com/products/branebrutinib.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,908)
6847

>  <Formula> (2,908)
C26H32N8O3

>  <MolWeight> (2,908)
504.58408

>  <Cat> (2,908)
S8833

>  <Name> (2,908)
TAS0728

>  <Synonyms> (2,908)
TPC 107

>  <Target> (2,908)
HER2

>  <Form> (2,908)
free base

>  <CAS> (2,908)
2088323-16-2

>  <URL> (2,908)
http://www.selleckchem.com/products/tas0728.html

$$$$

csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Cat> (2,909)
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>  <Name> (2,909)
Deucravacitinib (BMS-986165)

>  <Synonyms> (2,909)
N/A

>  <Target> (2,909)
IFN,Interleukins,JAK

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free base

>  <CAS> (2,909)
1609392-27-9

>  <URL> (2,909)
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6849

>  <Formula> (2,910)
C35H71NO5

>  <MolWeight> (2,910)
585.94194

>  <Cat> (2,910)
S0002

>  <Name> (2,910)
IAXO-102

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
NF-¦ÊB,TLR

>  <Form> (2,910)
Free base

>  <CAS> (2,910)
1115270-63-7

>  <URL> (2,910)
http://www.selleckchem.com/products/iaxo-102.html

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csChFnd80/01142513072D

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6853

>  <Formula> (2,911)
C20H18FN5O

>  <MolWeight> (2,911)
363.3882232

>  <Cat> (2,911)
S7710

>  <Name> (2,911)
R-268712

>  <Target> (2,911)
TGF-beta/Smad

>  <Form> (2,911)
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>  <CAS> (2,911)
879487-87-3

>  <URL> (2,911)
http://www.selleckchem.com/products/r-268712.html

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>  <Formula> (2,912)
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>  <Cat> (2,912)
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>  <Target> (2,912)
I¦ÊB/IKK

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>  <CAS> (2,912)
783348-36-7

>  <URL> (2,912)
http://www.selleckchem.com/products/mln120b.html

$$$$

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Beigene-283

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EGFR,Raf

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Free base

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1446090-79-4

>  <URL> (2,913)
http://www.selleckchem.com/products/bgb-283-bgb283.html

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Brusatol

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NSC 172924

>  <Target> (2,914)
Nrf2

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Free base

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14907-98-3

>  <URL> (2,914)
http://www.selleckchem.com/products/brusatol.html

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>  <Formula> (2,915)
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>  <MolWeight> (2,915)
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CCR

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>  <CAS> (2,915)
1262238-11-8

>  <URL> (2,915)
http://www.selleckchem.com/products/incb3344.html

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1276121-88-0

>  <URL> (2,916)
http://www.selleckchem.com/products/pf-3644022.html

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>  <Formula> (2,917)
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>  <MolWeight> (2,917)
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>  <Cat> (2,917)
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>  <Name> (2,917)
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TNF-alpha

>  <Form> (2,917)
Free base

>  <CAS> (2,917)
869998-49-2

>  <URL> (2,917)
http://www.selleckchem.com/products/spd304.html

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>  <Formula> (2,918)
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>  <MolWeight> (2,918)
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>  <Name> (2,918)
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>  <Synonyms> (2,918)
N/A

>  <Target> (2,918)
IRAK

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Free base

>  <CAS> (2,918)
1817626-54-2

>  <URL> (2,918)
http://www.selleckchem.com/products/pf-06650833.html

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>  <Target> (2,919)
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>  <CAS> (2,919)
1616413-96-7

>  <URL> (2,919)
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>  <Formula> (2,920)
C47H57ClFN7O8S

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934.5139832

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Gefitinib-based PROTAC 3

>  <Synonyms> (2,920)
N/A

>  <Target> (2,920)
EGFR,PROTAC

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Free base

>  <CAS> (2,920)
2230821-27-7

>  <URL> (2,920)
http://www.selleckchem.com/products/gefitinib-based-protac-3.html

$$$$

csChFnd80/01142513072D

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6891

>  <Formula> (2,921)
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>  <MolWeight> (2,921)
359.33668

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S0078

>  <Name> (2,921)
1V209 (TLR7 agonist T7)

>  <Synonyms> (2,921)
T7

>  <Target> (2,921)
TLR

>  <Form> (2,921)
Free base

>  <CAS> (2,921)
1062444-54-5

>  <URL> (2,921)
http://www.selleckchem.com/products/1v209-tlr7-agonist-t7.html

$$$$

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6893

>  <Formula> (2,922)
C24H27N3O7S

>  <MolWeight> (2,922)
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>  <Cat> (2,922)
S0099

>  <Name> (2,922)
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>  <Synonyms> (2,922)
S-555739

>  <Target> (2,922)
Prostaglandin Receptor

>  <Form> (2,922)
Free base

>  <CAS> (2,922)
932372-01-5

>  <URL> (2,922)
http://www.selleckchem.com/products/asapiprant.html

$$$$

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2249801-12-3

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6909

>  <Formula> (2,924)
C33H33FO6

>  <MolWeight> (2,924)
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>  <Cat> (2,924)
S0428

>  <Name> (2,924)
Etalocib

>  <Synonyms> (2,924)
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LTR

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>  <CAS> (2,924)
161172-51-6

>  <URL> (2,924)
http://www.selleckchem.com/products/ly-293111.html

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6910

>  <Formula> (2,925)
C21H18ClFN4O4

>  <MolWeight> (2,925)
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>  <Cat> (2,925)
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>  <Synonyms> (2,925)
N/A

>  <Target> (2,925)
IFN,Interleukins,JAK

>  <Form> (2,925)
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>  <CAS> (2,925)
1450881-55-6

>  <URL> (2,925)
http://www.selleckchem.com/products/sar-20347.html

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>  <Synonyms> (2,926)
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>  <Target> (2,926)
c-Kit,PDGFR,VEGFR

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>  <CAS> (2,926)
627908-92-3

>  <URL> (2,926)
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M  END
>  <Mol_ID> (2,927)
6919

>  <Formula> (2,927)
C26H23BrFN7O3

>  <MolWeight> (2,927)
580.4083232

>  <Cat> (2,927)
S0803

>  <Name> (2,927)
Danicopan (ACH-4471)

>  <Synonyms> (2,927)
ACH-0144471, ACH-CFDIS, ALXN 2040

>  <Target> (2,927)
Complement System

>  <Form> (2,927)
Free base

>  <CAS> (2,927)
1903768-17-1

>  <URL> (2,927)
http://www.selleckchem.com/products/danicopan.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,928)
6924

>  <Formula> (2,928)
C21H36N4O8

>  <MolWeight> (2,928)
472.53254

>  <Cat> (2,928)
S0861

>  <Name> (2,928)
Laninamivir Octanoate

>  <Synonyms> (2,928)
CS-8958, R-118958, Inavir, LANI

>  <Target> (2,928)
Influenza Virus,Neuraminidase

>  <Form> (2,928)
Free base

>  <CAS> (2,928)
203120-46-1

>  <URL> (2,928)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,929)
6926

>  <Formula> (2,929)
C29H31ClFN5O5

>  <MolWeight> (2,929)
584.0383432

>  <Cat> (2,929)
S0872

>  <Name> (2,929)
ASTX-029

>  <Synonyms> (2,929)
N/A

>  <Target> (2,929)
ERK

>  <Form> (2,929)
Free base

>  <CAS> (2,929)
2095719-92-7

>  <URL> (2,929)
http://www.selleckchem.com/products/astx-029.html

$$$$

csChFnd80/01142513072D

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AEW541

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IGF-1R

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Free base

>  <CAS> (2,930)
475489-16-8

>  <URL> (2,930)
http://www.selleckchem.com/products/NVP-AEW541.html

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>  <Formula> (2,931)
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>  <MolWeight> (2,931)
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>  <Synonyms> (2,931)
AG-013958

>  <Target> (2,931)
VEGFR

>  <Form> (2,931)
Free base

>  <CAS> (2,931)
319460-94-1

>  <URL> (2,931)
http://www.selleckchem.com/products/ag-13958.html

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C27H28ClFN6O

>  <MolWeight> (2,932)
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>  <Name> (2,932)
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>  <Synonyms> (2,932)
MP-412 free base

>  <Target> (2,932)
EGFR

>  <Form> (2,932)
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>  <CAS> (2,932)
451492-95-8

>  <URL> (2,932)
http://www.selleckchem.com/products/av-412-free-base.html

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>  <Formula> (2,933)
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>  <MolWeight> (2,933)
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>  <Target> (2,933)
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>  <CAS> (2,933)
1821387-73-8

>  <URL> (2,933)
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6950

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C22H32O2

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N/A

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SHIP

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849669-54-1

>  <URL> (2,934)
http://www.selleckchem.com/products/aqx-016a.html

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>  <Target> (2,935)
CSF-1R

>  <Form> (2,935)
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>  <CAS> (2,935)
1041852-85-0

>  <URL> (2,935)
http://www.selleckchem.com/products/azd7507.html

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csChFnd80/01142513072D

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6962

>  <Formula> (2,936)
C6H4NNa2O6P

>  <MolWeight> (2,936)
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S4614

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PNPP

>  <Synonyms> (2,936)
p-nitrophenyl phosphonate

>  <Target> (2,936)
Dyes

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Free base

>  <CAS> (2,936)
4264-83-9

>  <URL> (2,936)
http://www.selleckchem.com/products/pnpp.html

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csChFnd80/01142513072D

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>  <Formula> (2,937)
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S5773

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>  <Synonyms> (2,937)
N/A

>  <Target> (2,937)
Potassium Channel

>  <Form> (2,937)
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>  <CAS> (2,937)
448895-37-2

>  <URL> (2,937)
http://www.selleckchem.com/products/ns1643.html

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 10 12  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
  6 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
 27 33  1  0  0  0  0
 24 25  1  0  0  0  0
  9 24  1  0  0  0  0
  5  7  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,938)
6966

>  <Formula> (2,938)
C30H41F3N8O11S3

>  <MolWeight> (2,938)
842.8837496

>  <Cat> (2,938)
S5984

>  <Name> (2,938)
AST5902  trimesylate

>  <Synonyms> (2,938)
N/A

>  <Target> (2,938)
Others

>  <Form> (2,938)
Trimesylate

>  <CAS> (2,938)
2412155-74-7

>  <URL> (2,938)
http://www.selleckchem.com/products/ast5902.html

$$$$

csChFnd80/01142513072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    1.1667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    2.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    8.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9825    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    8.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6290    3.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,939)
6971

>  <Formula> (2,939)
C17H15Cl3N4

>  <MolWeight> (2,939)
381.6868

>  <Cat> (2,939)
S6594

>  <Name> (2,939)
Liarozole dihydrochloride

>  <Target> (2,939)
P450 (e.g. CYP17)

>  <Form> (2,939)
Dihydrochloride

>  <CAS> (2,939)
1883548-96-6

>  <URL> (2,939)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/01142513072D

425427  0  0  1  0  0  0  0  0999 V2000
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NF-¦ÊB

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Free base

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213546-53-3

>  <URL> (2,940)
http://www.selleckchem.com/products/sn50.html

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>  <Target> (2,941)
NF-¦ÊB,Others

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Free base

>  <CAS> (2,941)
1358099-18-9

>  <URL> (2,941)
http://www.selleckchem.com/products/c25-140.html

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>  <Formula> (2,942)
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>  <MolWeight> (2,942)
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>  <Synonyms> (2,942)
N/A

>  <Target> (2,942)
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>  <CAS> (2,942)
1445790-55-5

>  <URL> (2,942)
http://www.selleckchem.com/products/nvr-3-778.html

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>  <Name> (2,943)
JAK Inhibitor I (Pyridone 6)

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CMP 6, Compound 6

>  <Target> (2,943)
JAK

>  <Form> (2,943)
Free base

>  <CAS> (2,943)
457081-03-7

>  <URL> (2,943)
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 17  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
 18  3  1  1  0  0  0
 19  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 15  6  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,944)
6986

>  <Formula> (2,944)
C11H14N4O4

>  <MolWeight> (2,944)
266.25326

>  <Cat> (2,944)
S6835

>  <Name> (2,944)
3-deazaadenosine

>  <Target> (2,944)
Histamine Receptor

>  <Form> (2,944)
Free base

>  <CAS> (2,944)
6736-58-9

>  <URL> (2,944)
http://www.selleckchem.com/products/3-deazaadenosine.html

$$$$

csChFnd80/01142513072D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  3  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,945)
6990

>  <Formula> (2,945)
C30H28Cl2FN5O3

>  <MolWeight> (2,945)
596.4794232

>  <Cat> (2,945)
S6897

>  <Name> (2,945)
Epertinib hydrochloride

>  <Synonyms> (2,945)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (2,945)
EGFR,HER2

>  <Form> (2,945)
Hydrochloride

>  <CAS> (2,945)
2071195-74-7

>  <URL> (2,945)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,946)
7000

>  <Formula> (2,946)
C15H17ClFNO4S

>  <MolWeight> (2,946)
361.8161832

>  <Cat> (2,946)
S7455

>  <Name> (2,946)
Resatorvid (TAK-242)

>  <Synonyms> (2,946)
CLI-095

>  <Target> (2,946)
Autophagy,Interleukins,MyD88,TLR,TNF-alpha,TRIF

>  <Form> (2,946)
Free base

>  <CAS> (2,946)
243984-11-4

>  <URL> (2,946)
http://www.selleckchem.com/products/resatorvid.html

$$$$

csChFnd80/01142513072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1193    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 28  1  0  0  0  0
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 10 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,947)
7001

>  <Formula> (2,947)
C21H18ClFN6O2

>  <MolWeight> (2,947)
440.8580232

>  <Cat> (2,947)
S7554

>  <Name> (2,947)
Ravoxertinib (GDC-0994)

>  <Synonyms> (2,947)
N/A

>  <Target> (2,947)
ERK

>  <Form> (2,947)
Free base

>  <CAS> (2,947)
1453848-26-4

>  <URL> (2,947)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/01142513072D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,948)
7004

>  <Formula> (2,948)
C20H21FN6O

>  <MolWeight> (2,948)
380.4187432

>  <Cat> (2,948)
S8636

>  <Name> (2,948)
Selitrectinib (LOXO-195)

>  <Synonyms> (2,948)
BAY 2731954

>  <Target> (2,948)
Trk receptor

>  <Form> (2,948)
Free base

>  <CAS> (2,948)
2097002-61-2

>  <URL> (2,948)
http://www.selleckchem.com/products/loxo-195.html

$$$$

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M  END
>  <Mol_ID> (2,949)
7008

>  <Formula> (2,949)
C24H24F2N8O2

>  <MolWeight> (2,949)
494.4965664

>  <Cat> (2,949)
S8708

>  <Name> (2,949)
AZD0364 (ATG-017)

>  <Synonyms> (2,949)
N/A

>  <Target> (2,949)
ERK

>  <Form> (2,949)
Free base

>  <CAS> (2,949)
2097416-76-5

>  <URL> (2,949)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,950)
7009

>  <Formula> (2,950)
C27H32FN9O2

>  <MolWeight> (2,950)
533.6004832

>  <Cat> (2,950)
S8716

>  <Name> (2,950)
Pralsetinib (BLU-667)

>  <Synonyms> (2,950)
CS 3009, Gavreto

>  <Target> (2,950)
c-RET

>  <Form> (2,950)
Free base

>  <CAS> (2,950)
2097132-94-8

>  <URL> (2,950)
http://www.selleckchem.com/products/blu-667.html

$$$$

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>  <Mol_ID> (2,951)
7019

>  <Formula> (2,951)
C20H16Cl2F3N3O4S

>  <MolWeight> (2,951)
522.3249496

>  <Cat> (2,951)
S8834

>  <Name> (2,951)
GB1107

>  <Synonyms> (2,951)
N/A

>  <Target> (2,951)
Galectin

>  <Form> (2,951)
Free base

>  <CAS> (2,951)
1978336-61-6

>  <URL> (2,951)
http://www.selleckchem.com/products/gb1107.html

$$$$

csChFnd80/01142513072D

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2307249-33-6

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http://www.selleckchem.com/products/bi-4020.html

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530141-72-1

>  <URL> (2,956)
http://www.selleckchem.com/products/t-5224.html

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>  <Formula> (2,957)
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>  <Cat> (2,957)
S9638

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>  <Synonyms> (2,957)
N/A

>  <Target> (2,957)
GSK-3

>  <Form> (2,957)
Free base

>  <CAS> (2,957)
2056261-41-5

>  <URL> (2,957)
http://www.selleckchem.com/products/brd0705.html

$$$$

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>  <Formula> (2,958)
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>  <MolWeight> (2,958)
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>  <Cat> (2,958)
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>  <Synonyms> (2,958)
Caspase-1 Inhibitor II

>  <Target> (2,958)
Interleukins

>  <Form> (2,958)
Free base

>  <CAS> (2,958)
178603-78-6

>  <URL> (2,958)
http://www.selleckchem.com/products/ac-yvad-cmk.html

$$$$

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M  END
>  <Mol_ID> (2,959)
7062

>  <Formula> (2,959)
C26H37ClN4O8

>  <MolWeight> (2,959)
569.04698

>  <Cat> (2,959)
S9817

>  <Name> (2,959)
Ac-FLTD-CMK

>  <Synonyms> (2,959)
N/A

>  <Target> (2,959)
Caspase,Pyroptosis

>  <Form> (2,959)
Free base

>  <CAS> (2,959)
2376255-48-8

>  <URL> (2,959)
http://www.selleckchem.com/products/ac-fltd-cmk.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,960)
7075

>  <Formula> (2,960)
C16H23N5

>  <MolWeight> (2,960)
285.38732

>  <Cat> (2,960)
E0034

>  <Name> (2,960)
CyPPA

>  <Synonyms> (2,960)
N/A

>  <Target> (2,960)
Potassium Channel

>  <Form> (2,960)
Free base

>  <CAS> (2,960)
73029-73-9

>  <URL> (2,960)
http://www.selleckchem.com/products/cyppa.html

$$$$

csChFnd80/01142513072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 17 29  1  0  0  0  0
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 18  7  1  0  0  0  0
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 33 15  2  0  0  0  0
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 25  8  1  0  0  0  0
  1 22  2  0  0  0  0
 34 28  1  0  0  0  0
 20 12  1  0  0  0  0
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  6 24  2  0  0  0  0
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  9 26  2  0  0  0  0
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 21  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,961)
7076

>  <Formula> (2,961)
C26H25N5O3

>  <MolWeight> (2,961)
455.5084

>  <Cat> (2,961)
E0041

>  <Name> (2,961)
Tolebrutinib (SAR442168)

>  <Synonyms> (2,961)
PRN2246

>  <Target> (2,961)
BTK

>  <Form> (2,961)
Free base

>  <CAS> (2,961)
1971920-73-6

>  <URL> (2,961)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,962)
7081

>  <Formula> (2,962)
C23H19F3N4O3

>  <MolWeight> (2,962)
456.4171696

>  <Cat> (2,962)
E0114

>  <Name> (2,962)
Dilmapimod (SB-681323)

>  <Synonyms> (2,962)
GW 681323

>  <Target> (2,962)
p38 MAPK

>  <Form> (2,962)
Free base

>  <CAS> (2,962)
444606-18-2

>  <URL> (2,962)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

$$$$

csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,963)
7083

>  <Formula> (2,963)
C20H22ClFN6O2

>  <MolWeight> (2,963)
432.8790832

>  <Cat> (2,963)
E0121

>  <Name> (2,963)
Parsaclisib (INCB050465)

>  <Synonyms> (2,963)
INCB-50465, IBI376

>  <Target> (2,963)
PI3K

>  <Form> (2,963)
Free base

>  <CAS> (2,963)
1426698-88-5

>  <URL> (2,963)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,964)
7085

>  <Formula> (2,964)
C29H25FN4O5

>  <MolWeight> (2,964)
528.5310032

>  <Cat> (2,964)
E0142

>  <Name> (2,964)
XL092

>  <Synonyms> (2,964)
JUN04542

>  <Target> (2,964)
Axl,c-Met,Mertk,VEGFR

>  <Form> (2,964)
Free base

>  <CAS> (2,964)
2367004-54-2

>  <URL> (2,964)
http://www.selleckchem.com/products/xl092.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,965)
7088

>  <Formula> (2,965)
C17H22N3O4P

>  <MolWeight> (2,965)
363.348041

>  <Cat> (2,965)
E0164

>  <Name> (2,965)
Antazoline Phosphate

>  <Synonyms> (2,965)
N/A

>  <Target> (2,965)
Histamine Receptor

>  <Form> (2,965)
Phosphate

>  <CAS> (2,965)
154-68-7

>  <URL> (2,965)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,966)
7090

>  <Formula> (2,966)
C20H20O8

>  <MolWeight> (2,966)
388.368

>  <Cat> (2,966)
E0250

>  <Name> (2,966)
Artemitin

>  <Synonyms> (2,966)
N/A

>  <Target> (2,966)
Others

>  <Form> (2,966)
Free base

>  <CAS> (2,966)
479-90-3

>  <URL> (2,966)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,967)
7099

>  <Formula> (2,967)
C10H17NO5

>  <MolWeight> (2,967)
231.24568

>  <Cat> (2,967)
E0496

>  <Name> (2,967)
ZLc002

>  <Synonyms> (2,967)
N/A

>  <Target> (2,967)
NOS

>  <Form> (2,967)
Free base

>  <CAS> (2,967)
308277-46-5

>  <URL> (2,967)
http://www.selleckchem.com/products/zlc002.html

$$$$

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1256565-36-2

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2241025-68-1

>  <URL> (2,973)
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1995067-59-8

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http://www.selleckchem.com/products/mcc-7840.html

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7144

>  <Formula> (2,976)
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>  <MolWeight> (2,976)
465.56612

>  <Cat> (2,976)
E2394

>  <Name> (2,976)
TGF¦ÂRI-IN-3

>  <Target> (2,976)
TGF-beta/Smad

>  <Form> (2,976)
Free base

>  <CAS> (2,976)
2763602-67-9

>  <URL> (2,976)
http://www.selleckchem.com/products/tgfbetari-in-3.html

$$$$

csChFnd80/01142513072D

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7145

>  <Formula> (2,977)
C34H43N7O2

>  <MolWeight> (2,977)
581.75092

>  <Cat> (2,977)
E2397

>  <Name> (2,977)
hVEGF-IN-1

>  <Target> (2,977)
VEGFR

>  <Form> (2,977)
Free base

>  <CAS> (2,977)
1637443-98-1

>  <URL> (2,977)
http://www.selleckchem.com/products/hvegf-in-1.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,978)
7147

>  <Formula> (2,978)
C18H19ClFN7

>  <MolWeight> (2,978)
387.8417632

>  <Cat> (2,978)
E2399

>  <Name> (2,978)
Falnidamol

>  <Synonyms> (2,978)
BIBX1382

>  <Target> (2,978)
EGFR,p38 MAPK

>  <Form> (2,978)
Free base

>  <CAS> (2,978)
196612-93-8

>  <URL> (2,978)
http://www.selleckchem.com/products/falnidamol.html

$$$$

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1628606-05-2

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ANG-3777

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c-Met

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1070881-42-3

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FGFR,VEGFR

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882531-87-5

>  <URL> (2,981)
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Anti-infection

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>  <CAS> (2,982)
106635-80-7

>  <URL> (2,982)
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1962178-27-3

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M  END
>  <Mol_ID> (2,984)
7171

>  <Formula> (2,984)
C20H21F3N4O4S

>  <MolWeight> (2,984)
470.4653496

>  <Cat> (2,984)
E2837

>  <Name> (2,984)
Zabedosertib

>  <Synonyms> (2,984)
BAY 1834845

>  <Target> (2,984)
IRAK

>  <Form> (2,984)
Free base

>  <CAS> (2,984)
1931994-81-8

>  <URL> (2,984)
http://www.selleckchem.com/products/zabedosertib.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,985)
7173

>  <Formula> (2,985)
C26H26N6O3

>  <MolWeight> (2,985)
470.52304

>  <Cat> (2,985)
E2843

>  <Name> (2,985)
Poseltinib

>  <Synonyms> (2,985)
HM71224, LY3337641

>  <Target> (2,985)
BTK

>  <Form> (2,985)
Free base

>  <CAS> (2,985)
1353552-97-2

>  <URL> (2,985)
http://www.selleckchem.com/products/poseltinib.html

$$$$

csChFnd80/01142513072D

 78 81  0  0  0  0  0  0  0  0999 V2000
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   14.7090   12.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2090   10.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,986)
7175

>  <Formula> (2,986)
C49H62N10O16S3

>  <MolWeight> (2,986)
1143.26898

>  <Cat> (2,986)
P1032

>  <Name> (2,986)
CCK Octapeptide (Sincalide)

>  <Synonyms> (2,986)
Cholecystokinin Octapeptide, CCK-OP, CCK-8, SQ 19,844

>  <Target> (2,986)
Others

>  <Form> (2,986)
Free base

>  <CAS> (2,986)
25126-32-3

>  <URL> (2,986)
http://www.selleckchem.com/products/Sincalide(Kinevac).html

$$$$

csChFnd80/01142513072D

270276  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,987)
7177

>  <Formula> (2,987)
C164H286N66O40

>  <MolWeight> (2,987)
3822.44384

>  <Cat> (2,987)
P1106

>  <Name> (2,987)
D-JNKI-1

>  <Synonyms> (2,987)
AM-111, XG-102, Brimapitide

>  <Target> (2,987)
JAK

>  <Form> (2,987)
Free base

>  <CAS> (2,987)
1445179-97-4

>  <URL> (2,987)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (2,988)
7178

>  <Formula> (2,988)
C59H79N15O21S6

>  <MolWeight> (2,988)
1526.73646

>  <Cat> (2,988)
P1109

>  <Name> (2,988)
Linaclotide

>  <Target> (2,988)
Others

>  <Form> (2,988)
Free base

>  <CAS> (2,988)
851199-59-2

>  <URL> (2,988)
http://www.selleckchem.com/products/linaclotide.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,989)
7182

>  <Formula> (2,989)
C36H53N7O6

>  <MolWeight> (2,989)
679.84932

>  <Cat> (2,989)
P1151

>  <Name> (2,989)
Difelikefalin

>  <Target> (2,989)
Opioid Receptor

>  <Form> (2,989)
Free base

>  <CAS> (2,989)
1024828-77-0

>  <URL> (2,989)
http://www.selleckchem.com/products/difelikefalin.html

$$$$

csChFnd80/01142513072D

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>  <Formula> (2,990)
C22H16Cl3N7O6

>  <MolWeight> (2,990)
580.76474

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S2975

>  <Name> (2,990)
CarboxyaMidotriazole orotate

>  <Synonyms> (2,990)
L-651582 Orotate, CAI Orotate

>  <Target> (2,990)
Calcium Channel

>  <Form> (2,990)
Orotate

>  <CAS> (2,990)
187739-60-2

>  <URL> (2,990)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (2,991)
7199

>  <Formula> (2,991)
C22H25ClFN7O2

>  <MolWeight> (2,991)
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>  <Cat> (2,991)
S9975

>  <Name> (2,991)
ASN007

>  <Synonyms> (2,991)
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>  <Target> (2,991)
ERK

>  <Form> (2,991)
Free base

>  <CAS> (2,991)
2055597-12-9

>  <URL> (2,991)
https://www.selleckchem.com/products/asn007.html

$$$$

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7216

>  <Formula> (2,992)
C27H35N5O3

>  <MolWeight> (2,992)
477.5985

>  <Cat> (2,992)
E2372

>  <Name> (2,992)
p38-¦Á MAPK-IN-1

>  <Target> (2,992)
p38 MAPK

>  <Form> (2,992)
Free base

>  <CAS> (2,992)
443913-15-3

>  <URL> (2,992)
https://www.selleckchem.com/products/p38-alpha-mapk-in-1.html

$$$$

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M  END
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7219

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>  <CAS> (2,993)
1408064-71-0

>  <URL> (2,993)
https://www.selleckchem.com/products/jnk-in-7.html

$$$$

csChFnd80/01142513072D

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M  END
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7223

>  <Formula> (2,994)
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>  <MolWeight> (2,994)
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>  <Cat> (2,994)
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>  <Target> (2,994)
TGF-¦Â,p38-¦Á

>  <Form> (2,994)
Free base

>  <CAS> (2,994)
259870-32-1

>  <URL> (2,994)
https://www.selleckchem.com/products/way-641966.html

$$$$

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Apamin

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Potassium Channel,TGF-beta/Smad

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Free base

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24345-16-2

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https://www.selleckchem.com/products/apamin.html

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7238

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C13H11N5O2S

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ITF3756

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HDAC6?selective inhibitors

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Free base

>  <CAS> (2,996)
2247608-27-9

>  <URL> (2,996)
https://www.selleckchem.com/products/itf3756.html

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7271

>  <Formula> (2,997)
C20H19FN4O3S

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BAY 2965501

>  <Target> (2,997)
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Free base

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2732902-08-6

>  <URL> (2,997)
https://www.selleckchem.com/products/bay-2965501.html

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CMV

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69123-98-4

>  <URL> (2,998)
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>  <Cat> (2,999)
E1714

>  <Name> (2,999)
B022

>  <Target> (2,999)
NF-¦ÊB

>  <Form> (2,999)
Free base

>  <CAS> (2,999)
1202764-53-1

>  <URL> (2,999)
https://www.selleckchem.com/products/b022.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,000)
7277

>  <Formula> (3,000)
C22H24N6O3

>  <MolWeight> (3,000)
420.46436

>  <Cat> (3,000)
E1727

>  <Name> (3,000)
Pimicotinib

>  <Synonyms> (3,000)
ABSK021

>  <Target> (3,000)
CSF-1R

>  <Form> (3,000)
Free base

>  <CAS> (3,000)
2253123-16-7

>  <URL> (3,000)
https://www.selleckchem.com/products/pimicotinib.html

$$$$

csChFnd80/01142513072D

 15 16  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,001)
7324

>  <Formula> (3,001)
C8H9NO5

>  <MolWeight> (3,001)
199.16076

>  <Cat> (3,001)
E4472

>  <Name> (3,001)
Clavulanic acid

>  <Target> (3,001)
¦Â-lactamase

>  <Form> (3,001)
Acid

>  <CAS> (3,001)
58001-44-8

>  <URL> (3,001)
https://www.selleckchem.com/products/clavulanic-acid.html

$$$$

csChFnd80/01142513072D

 33 36  0  0  1  0  0  0  0  0999 V2000
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 29 12  1  1  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 17 32  1  6  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,002)
7336

>  <Formula> (3,002)
C27H46O2

>  <MolWeight> (3,002)
402.65294

>  <Cat> (3,002)
S8091

>  <Name> (3,002)
25-Hydroxycholesterol

>  <Target> (3,002)
Immunology & Inflammation related

>  <Form> (3,002)
Sterol

>  <CAS> (3,002)
2140-46-7

>  <URL> (3,002)
https://www.selleckchem.com/products/25-hydroxycholesterol.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,003)
7409

>  <Formula> (3,003)
C19H23Cl2N5O

>  <MolWeight> (3,003)
408.32482

>  <Cat> (3,003)
S2582

>  <Name> (3,003)
Trazodone HCl

>  <Synonyms> (3,003)
AF-1161, KB-831

>  <Target> (3,003)
5-HT Receptor

>  <Form> (3,003)
Hydrochloride

>  <CAS> (3,003)
25332-39-2

>  <URL> (3,003)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
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    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,004)
7410

>  <Formula> (3,004)
C23H14Na2O11

>  <MolWeight> (3,004)
512.3302

>  <Cat> (3,004)
S1911

>  <Name> (3,004)
Disodium Cromoglycate

>  <Synonyms> (3,004)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (3,004)
Calcium Channel

>  <Form> (3,004)
Disodium Salt

>  <CAS> (3,004)
15826-37-6

>  <URL> (3,004)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,005)
7412

>  <Formula> (3,005)
C16H12FN3O3

>  <MolWeight> (3,005)
313.2831832

>  <Cat> (3,005)
S1837

>  <Name> (3,005)
Flubendazole

>  <Synonyms> (3,005)
Flumoxanal, NSC 313680

>  <Target> (3,005)
Autophagy,Parasite

>  <Form> (3,005)
free base

>  <CAS> (3,005)
31430-15-6

>  <URL> (3,005)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/01142513072D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    8.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    7.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    4.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    2.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    4.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    4.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   13.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   12.7050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895   13.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895   14.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   15.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7167   14.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031   16.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   12.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   11.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   14.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   13.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   12.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   15.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   14.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6796   13.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7592   14.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5685   15.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2983   16.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0293   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1077   17.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   12.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   16.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8703   12.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1119   11.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   14.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   12.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3193   12.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   10.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2106   11.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452    9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   10.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   12.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   11.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   13.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872   18.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   16.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9031    2.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895    2.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895    4.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031    4.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7167    4.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031    6.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2759    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5581    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    4.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094    3.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2106    0.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,006)
7414

>  <Formula> (3,006)
C42H84N14O36S3

>  <MolWeight> (3,006)
1457.38356

>  <Cat> (3,006)
S2572

>  <Name> (3,006)
Streptomycin sulfate

>  <Synonyms> (3,006)
Phytomycin

>  <Target> (3,006)
Antibiotics for Plant Cell Culture,Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (3,006)
1.5 Sulfate

>  <CAS> (3,006)
3810-74-0

>  <URL> (3,006)
http://selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (3,007)
7415

>  <Formula> (3,007)
C18H34ClN2O8PS

>  <MolWeight> (3,007)
504.962921

>  <Cat> (3,007)
S2048

>  <Name> (3,007)
Clindamycin Phosphate

>  <Synonyms> (3,007)
NSC 618653

>  <Target> (3,007)
Antibiotics

>  <Form> (3,007)
free base

>  <CAS> (3,007)
24729-96-2

>  <URL> (3,007)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
Lornoxicam.cdx
csChFnd80/01142513072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,008)
7416

>  <Formula> (3,008)
C13H10ClN3O4S2

>  <MolWeight> (3,008)
371.8192

>  <Cat> (3,008)
S2047

>  <Name> (3,008)
Lornoxicam

>  <Synonyms> (3,008)
Chlortenoxicam

>  <Target> (3,008)
COX

>  <Form> (3,008)
free base

>  <CAS> (3,008)
70374-39-9

>  <URL> (3,008)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$

csChFnd80/01142513072D

 55 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,009)
7418

>  <Formula> (3,009)
C25H46N14O11S

>  <MolWeight> (3,009)
750.78494

>  <Cat> (3,009)
S4234

>  <Name> (3,009)
Capreomycin Sulfate

>  <Synonyms> (3,009)
N/A

>  <Target> (3,009)
Antibiotics

>  <Form> (3,009)
Sulfate

>  <CAS> (3,009)
1405-37-4

>  <URL> (3,009)
http://selleckchem.com/products/capreomycin-sulfate.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/01142513072D

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    7.1922   11.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3893   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   12.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    9.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    7.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    7.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    6.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7015    5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0677    4.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6720    6.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6490    7.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    6.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    4.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0466    6.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040    7.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    3.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8905    2.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9519    1.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2797    1.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5460    3.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4860    4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9411    2.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  1  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (3,010)
7421

>  <Formula> (3,010)
C23H47N5O18S

>  <MolWeight> (3,010)
713.70698

>  <Cat> (3,010)
S4183

>  <Name> (3,010)
Paromomycin Sulfate

>  <Synonyms> (3,010)
Aminosidine sulfate

>  <Target> (3,010)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,010)
Sulfate

>  <CAS> (3,010)
1263-89-4

>  <URL> (3,010)
http://selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,011)
7422

>  <Formula> (3,011)
C26H24N6O4S

>  <MolWeight> (3,011)
516.57156

>  <Cat> (3,011)
S4236

>  <Name> (3,011)
Proflavine Hemisulfate

>  <Synonyms> (3,011)
N/A

>  <Target> (3,011)
Anti-infection,DNA/RNA Synthesis

>  <Form> (3,011)
Sulfate

>  <CAS> (3,011)
1811-28-5

>  <URL> (3,011)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (3,012)
7423

>  <Formula> (3,012)
C6H10NaO6

>  <MolWeight> (3,012)
201.12977

>  <Cat> (3,012)
S4245

>  <Name> (3,012)
Sodium ascorbate

>  <Synonyms> (3,012)
Sodium Vitamin C

>  <Target> (3,012)
Vitamin

>  <Form> (3,012)
Sodium Salt

>  <CAS> (3,012)
134-03-2

>  <URL> (3,012)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/01142513072D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,013)
7424

>  <Formula> (3,013)
C12H10BiK5O14+2

>  <MolWeight> (3,013)
782.67128

>  <Cat> (3,013)
S4093

>  <Name> (3,013)
Bismuth Subcitrate Potassium

>  <Synonyms> (3,013)
N/A

>  <Target> (3,013)
Antibiotics,Bacterial

>  <Form> (3,013)
Potassium salt

>  <CAS> (3,013)
880149-29-1

>  <URL> (3,013)
http://selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/01142513072D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,014)
7425

>  <Formula> (3,014)
CH2Cl2Na2O6P2

>  <MolWeight> (3,014)
288.856042

>  <Cat> (3,014)
S4108

>  <Name> (3,014)
Clodronate Disodium

>  <Synonyms> (3,014)
N/A

>  <Target> (3,014)
Others

>  <Form> (3,014)
Disodium salt

>  <CAS> (3,014)
22560-50-5

>  <URL> (3,014)
http://selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,015)
7426

>  <Formula> (3,015)
C104H206N32O46S5

>  <MolWeight> (3,015)
2801.26024

>  <Cat> (3,015)
S4029

>  <Name> (3,015)
Colistin Sulfate

>  <Synonyms> (3,015)
Polymixin E Sulfate

>  <Target> (3,015)
Bacterial

>  <Form> (3,015)
Sulfate

>  <CAS> (3,015)
1264-72-8

>  <URL> (3,015)
http://selleckchem.com/products/colistin-sulfate.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,016)
7427

>  <Formula> (3,016)
C22H28FNa2O8P

>  <MolWeight> (3,016)
516.4046242

>  <Cat> (3,016)
S4028

>  <Name> (3,016)
Dexamethasone Sodium Phosphate

>  <Synonyms> (3,016)
Dexamethasone?21-phosphate disodium salt

>  <Target> (3,016)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (3,016)
Disodium salt

>  <CAS> (3,016)
55203-24-2

>  <URL> (3,016)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,017)
7428

>  <Formula> (3,017)
C16H31N2O8P

>  <MolWeight> (3,017)
410.399701

>  <Cat> (3,017)
S2597

>  <Name> (3,017)
Oseltamivir Phosphate

>  <Synonyms> (3,017)
Tamiflu

>  <Target> (3,017)
Influenza Virus,Neuraminidase

>  <Form> (3,017)
Phosphate salt

>  <CAS> (3,017)
204255-11-8

>  <URL> (3,017)
http://selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,018)
7429

>  <Formula> (3,018)
C5H15N3O8P2

>  <MolWeight> (3,018)
307.135422

>  <Cat> (3,018)
S4117

>  <Name> (3,018)
Histamine Phosphate

>  <Synonyms> (3,018)
Histamine diphosphate

>  <Target> (3,018)
Histamine Receptor

>  <Form> (3,018)
Phosphate

>  <CAS> (3,018)
51-74-1

>  <URL> (3,018)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
BLU9931.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,019)
7430

>  <Formula> (3,019)
C26H22Cl2N4O3

>  <MolWeight> (3,019)
509.38388

>  <Cat> (3,019)
S7819

>  <Name> (3,019)
BLU9931

>  <Synonyms> (3,019)
N/A

>  <Target> (3,019)
FGFR

>  <Form> (3,019)
Free Base

>  <CAS> (3,019)
1538604-68-0

>  <URL> (3,019)
http://selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,020)
7431

>  <Formula> (3,020)
C24H30ClN7O2S

>  <MolWeight> (3,020)
516.0587

>  <Cat> (3,020)
S7846

>  <Name> (3,020)
Dubermatinib(TP-0903)

>  <Synonyms> (3,020)
N/A

>  <Target> (3,020)
Apoptosis related,Axl

>  <Form> (3,020)
Free Base

>  <CAS> (3,020)
1341200-45-0

>  <URL> (3,020)
http://selleckchem.com/products/tp-0903.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/01142513072D

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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,021)
7432

>  <Formula> (3,021)
C5H6Na2O5

>  <MolWeight> (3,021)
192.07768

>  <Cat> (3,021)
S7873

>  <Name> (3,021)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (3,021)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (3,021)
ROS

>  <Form> (3,021)
disodium salt

>  <CAS> (3,021)
103404-90-6

>  <URL> (3,021)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,022)
7434

>  <Formula> (3,022)
C6H15ClN2O2

>  <MolWeight> (3,022)
182.6485

>  <Cat> (3,022)
S3953

>  <Name> (3,022)
L-Lysine hydrochloride

>  <Synonyms> (3,022)
N/A

>  <Target> (3,022)
Others

>  <Form> (3,022)
hydrochloride

>  <CAS> (3,022)
657-27-2

>  <URL> (3,022)
http://selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/01142513072D

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   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
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 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
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 69 70  1  0  0  0  0
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 73 75  1  0  0  0  0
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M  END
>  <Mol_ID> (3,023)
7437

>  <Formula> (3,023)
C54H83NaO23

>  <MolWeight> (3,023)
1123.21279

>  <Cat> (3,023)
S3770

>  <Name> (3,023)
Sodium Aescinate

>  <Synonyms> (3,023)
Escin sodium salt

>  <Target> (3,023)
NF-¦ÊB

>  <Form> (3,023)
sodium salt

>  <CAS> (3,023)
20977-05-3

>  <URL> (3,023)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/01142513072D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8 11  2  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,024)
7442

>  <Formula> (3,024)
C14H27NaO5S

>  <MolWeight> (3,024)
330.41595

>  <Cat> (3,024)
S3801

>  <Name> (3,024)
Sodium Houttuyfonate

>  <Synonyms> (3,024)
N/A

>  <Target> (3,024)
Anti-infection

>  <Form> (3,024)
sodium salt

>  <CAS> (3,024)
1847-58-1

>  <URL> (3,024)
http://selleckchem.com/products/sodium-houttuyfonate.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8282    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2573    9.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4698    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1330    9.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0413    4.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    5.4756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    6.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  1 10  1  6  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23  7  1  1  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,025)
7443

>  <Formula> (3,025)
C17H36N4O14S

>  <MolWeight> (3,025)
552.55114

>  <Cat> (3,025)
S4215

>  <Name> (3,025)
Ribostamycin Sulfate

>  <Synonyms> (3,025)
Vistamycin Sulfate,Landamycine

>  <Target> (3,025)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (3,025)
Sulfate

>  <CAS> (3,025)
53797-35-6

>  <URL> (3,025)
http://selleckchem.com/products/ribostamycin-sulfate.html

$$$$
14028-44-5.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,026)
7446

>  <Formula> (3,026)
C17H16ClN3O

>  <MolWeight> (3,026)
313.78144

>  <Cat> (3,026)
S4218

>  <Name> (3,026)
Amoxapine

>  <Synonyms> (3,026)
CL 67772,Asendin

>  <Target> (3,026)
Amino acid transporter,GlyT

>  <Form> (3,026)
free base

>  <CAS> (3,026)
14028-44-5

>  <URL> (3,026)
http://selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 20 25  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,027)
7447

>  <Formula> (3,027)
C23H28ClN3O7

>  <MolWeight> (3,027)
493.93732

>  <Cat> (3,027)
S4226

>  <Name> (3,027)
Minocycline (CL 59806) HCl

>  <Synonyms> (3,027)
Minocin

>  <Target> (3,027)
Antibiotics

>  <Form> (3,027)
Hydrochloride

>  <CAS> (3,027)
13614-98-7

>  <URL> (3,027)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/01142513072D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767    6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    6.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    8.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8069    8.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0160    6.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1488    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    5.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    8.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    5.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9397   10.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    9.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4891    7.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2389    7.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3173   10.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1040    7.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    4.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3486    3.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 36  1  0  0  0  0
 33 37  1  1  0  0  0
 40 41  1  0  0  0  0
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 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (3,028)
7448

>  <Formula> (3,028)
C21H43N5O15S

>  <MolWeight> (3,028)
637.65562

>  <Cat> (3,028)
S4254

>  <Name> (3,028)
Apramycin Sulfate

>  <Synonyms> (3,028)
Ai3-29795

>  <Target> (3,028)
Antibiotics

>  <Form> (3,028)
Sulfate

>  <CAS> (3,028)
65710-07-8

>  <URL> (3,028)
http://selleckchem.com/products/apramycin-sulfate.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702    1.3927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 12  9  1  6  0  0  0
 15 20  1  1  0  0  0
 13 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,029)
7450

>  <Formula> (3,029)
C16H17N3O4S

>  <MolWeight> (3,029)
347.38888

>  <Cat> (3,029)
S1502

>  <Name> (3,029)
Cephalexin

>  <Synonyms> (3,029)
Cefalexin

>  <Target> (3,029)
Antibiotics,Bacterial

>  <Form> (3,029)
free base

>  <CAS> (3,029)
15686-71-2

>  <URL> (3,029)
http://selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
tolmetin sodium.cdx
csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    5.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7222   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,030)
7458

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C15H18NNaO5

>  <MolWeight> (3,030)
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>  <Cat> (3,030)
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>  <Name> (3,030)
Tolmetin Sodium

>  <Synonyms> (3,030)
MCN2559

>  <Target> (3,030)
COX

>  <Form> (3,030)
sodium

>  <CAS> (3,030)
64490-92-2

>  <URL> (3,030)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,031)
7459

>  <Formula> (3,031)
C32H39NO2

>  <MolWeight> (3,031)
469.65756

>  <Cat> (3,031)
S4262

>  <Name> (3,031)
Ebastine

>  <Synonyms> (3,031)
LAS-W 090,RP64305

>  <Target> (3,031)
Histamine Receptor

>  <Form> (3,031)
free base

>  <CAS> (3,031)
90729-43-4

>  <URL> (3,031)
http://selleckchem.com/products/ebastine.html

$$$$
UNC2250.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,032)
7462

>  <Formula> (3,032)
C24H36N6O2

>  <MolWeight> (3,032)
440.58164

>  <Cat> (3,032)
S7342

>  <Name> (3,032)
UNC2250

>  <Synonyms> (3,032)
N/A

>  <Target> (3,032)
Mertk

>  <Form> (3,032)
Free Base

>  <CAS> (3,032)
1493694-70-4

>  <URL> (3,032)
http://selleckchem.com/products/unc2250.html

$$$$
LDN193189 HCl.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,033)
7463

>  <Formula> (3,033)
C25H23ClN6

>  <MolWeight> (3,033)
442.94332

>  <Cat> (3,033)
S7507

>  <Name> (3,033)
LDN-193189 2HCl

>  <Synonyms> (3,033)
DM-3189 2HCl

>  <Target> (3,033)
TGF-beta/Smad

>  <Form> (3,033)
Hydrochloride

>  <CAS> (3,033)
1435934-00-1

>  <URL> (3,033)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
Micafungin sodium.cdx
csChFnd80/01142513072D

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   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6974   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1042   13.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8444    8.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7083    7.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1061    7.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7268    6.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0934    6.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8724    8.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7376    6.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3636    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5316    3.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5938    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9154    1.4066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7150    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9351   16.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6564   17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   18.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5782   18.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8569   17.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6992   19.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0990   19.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8203   20.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2201   20.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9414   22.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3412   22.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    2.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    4.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    4.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8222    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
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 47 48  2  0  0  0  0
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  8 50  2  0  0  0  0
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 75 70  1  0  0  0  0
 73 76  1  0  0  0  0
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 84 85  1  0  0  0  0
M  END
>  <Mol_ID> (3,034)
7469

>  <Formula> (3,034)
C56H70N9NaO23S

>  <MolWeight> (3,034)
1292.25627

>  <Cat> (3,034)
S4287

>  <Name> (3,034)
Micafungin (FK 463) Sodium

>  <Synonyms> (3,034)
Mycamine Sodium

>  <Target> (3,034)
Fungal

>  <Form> (3,034)
Sodium Salt

>  <CAS> (3,034)
208538-73-2

>  <URL> (3,034)
http://selleckchem.com/products/micafungin-sodium.html

$$$$
Amifostine .cdx
csChFnd80/01142513072D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,035)
7470

>  <Formula> (3,035)
C5H21N2O6PS

>  <MolWeight> (3,035)
268.268801

>  <Cat> (3,035)
S4298

>  <Name> (3,035)
Amifostine trihydrate

>  <Synonyms> (3,035)
WR2721 trihydrate

>  <Target> (3,035)
Others

>  <Form> (3,035)
trihydrate

>  <CAS> (3,035)
112901-68-5

>  <URL> (3,035)
http://selleckchem.com/products/amifostine.html

$$$$
Caspofungin acetate.cdx
csChFnd80/01142513072D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0457   11.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   13.9271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3790   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0163   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   13.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   12.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   14.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6536   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6536   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2957   13.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   11.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0698   10.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394    8.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1294    7.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8332    3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    3.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8332    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4621    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6704    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8786    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0868    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2950    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5033    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1280    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5444    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541    7.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5665    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1459    7.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7747    7.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9270   17.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1394   18.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477   17.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5559   18.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   18.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2388   15.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   19.1771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4728   19.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   19.8747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439   19.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   21.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   21.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   23.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   24.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,036)
7471

>  <Formula> (3,036)
C56H96N10O19

>  <MolWeight> (3,036)
1213.41704

>  <Cat> (3,036)
S3073

>  <Name> (3,036)
Caspofungin (MK-0991) Acetate

>  <Synonyms> (3,036)
L-743872

>  <Target> (3,036)
Fungal

>  <Form> (3,036)
diacetate

>  <CAS> (3,036)
179463-17-3

>  <URL> (3,036)
http://selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,037)
7472

>  <Formula> (3,037)
C23H27FN4O3

>  <MolWeight> (3,037)
426.4838832

>  <Cat> (3,037)
S1724

>  <Name> (3,037)
Paliperidone

>  <Synonyms> (3,037)
N/A

>  <Target> (3,037)
Dopamine Receptor

>  <Form> (3,037)
free base

>  <CAS> (3,037)
144598-75-4

>  <URL> (3,037)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
Clopidol.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
7474

>  <Formula> (3,038)
C7H7Cl2NO

>  <MolWeight> (3,038)
192.04258

>  <Cat> (3,038)
S4142

>  <Name> (3,038)
Clopidol

>  <Synonyms> (3,038)
WR 61112

>  <Target> (3,038)
Anti-infection

>  <Form> (3,038)
free base

>  <CAS> (3,038)
2971-90-6

>  <URL> (3,038)
http://selleckchem.com/products/clopidol.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/01142513072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,039)
7476

>  <Formula> (3,039)
C18H28ClN3O5S

>  <MolWeight> (3,039)
433.95002

>  <Cat> (3,039)
S4430

>  <Name> (3,039)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (3,039)
HCQ

>  <Target> (3,039)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (3,039)
Sulfate

>  <CAS> (3,039)
747-36-4

>  <URL> (3,039)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/01142513072D

 46 47  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,040)
7477

>  <Formula> (3,040)
C22H45N5O16S

>  <MolWeight> (3,040)
667.6816

>  <Cat> (3,040)
S4271

>  <Name> (3,040)
Isepamicin Sulphate

>  <Synonyms> (3,040)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (3,040)
Antibiotics,Bacterial

>  <Form> (3,040)
free base

>  <CAS> (3,040)
67814-76-0

>  <URL> (3,040)
http://selleckchem.com/products/isepamicin-sulphate.html

$$$$
Indoximod.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,041)
7480

>  <Formula> (3,041)
C12H14N2O2

>  <MolWeight> (3,041)
218.25176

>  <Cat> (3,041)
S7756

>  <Name> (3,041)
Indoximod (NLG-8189£©

>  <Synonyms> (3,041)
1-Methyl-D-tryptophan, 1-MT

>  <Target> (3,041)
IDO/TDO

>  <Form> (3,041)
Free Base

>  <CAS> (3,041)
110117-83-4

>  <URL> (3,041)
http://selleckchem.com/products/indoximod-nlg-8189.html

$$$$
s4030.cdx
csChFnd80/01142513072D

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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,042)
7484

>  <Formula> (3,042)
C27H64N7O11R4S

>  <MolWeight> (3,042)
694.90236

>  <Cat> (3,042)
S4030

>  <Name> (3,042)
Gentamicin Sulfate

>  <Synonyms> (3,042)
NSC-82261, SCH9724

>  <Target> (3,042)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,042)
Sulfate

>  <CAS> (3,042)
1405-41-0

>  <URL> (3,042)
http://selleckchem.com/products/gentamicin-sulfate.html

$$$$
LY3009120.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,043)
7485

>  <Formula> (3,043)
C23H29FN6O

>  <MolWeight> (3,043)
424.5143632

>  <Cat> (3,043)
S7842

>  <Name> (3,043)
LY3009120

>  <Synonyms> (3,043)
DP-4978

>  <Target> (3,043)
Autophagy,Raf

>  <Form> (3,043)
Free Base

>  <CAS> (3,043)
1454682-72-4

>  <URL> (3,043)
http://selleckchem.com/products/ly3009120.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,044)
7487

>  <Formula> (3,044)
C13H14N8O2

>  <MolWeight> (3,044)
314.30266

>  <Cat> (3,044)
S8138

>  <Name> (3,044)
Molidustat (BAY 85-3934)

>  <Synonyms> (3,044)
N/A

>  <Target> (3,044)
HIF

>  <Form> (3,044)
free base

>  <CAS> (3,044)
1154028-82-6

>  <URL> (3,044)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,045)
7488

>  <Formula> (3,045)
C38H42Cl2F4N6O9

>  <MolWeight> (3,045)
873.6744928

>  <Cat> (3,045)
S2152

>  <Name> (3,045)
Sitafloxacin Hydrate

>  <Synonyms> (3,045)
DU-6859a

>  <Target> (3,045)
Antibiotics

>  <Form> (3,045)
1.5 hydrate

>  <CAS> (3,045)
163253-35-8

>  <URL> (3,045)
http://selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
MCC950.cdx
csChFnd80/01142513072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,046)
7489

>  <Formula> (3,046)
C20H23N2NaO5S

>  <MolWeight> (3,046)
426.46179

>  <Cat> (3,046)
S7809

>  <Name> (3,046)
MCC950 Sodium (CP-456773 Sodium)

>  <Synonyms> (3,046)
CRID3 sodium salt

>  <Target> (3,046)
NLRP3

>  <Form> (3,046)
Sodium

>  <CAS> (3,046)
256373-96-3

>  <URL> (3,046)
http://selleckchem.com/products/mcc950-sodium-salt.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,047)
7835

>  <Formula> (3,047)
C13H11N5O3

>  <MolWeight> (3,047)
285.25814

>  <Cat> (3,047)
E0441

>  <Name> (3,047)
NK-252

>  <Target> (3,047)
Nrf2

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free base

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1050656-06-8

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free base

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1799974-70-1

>  <URL> (3,049)
https://www.selleckchem.com/products/ki696.html

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1215011-08-7

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>  <Mol_ID> (3,051)
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>  <Formula> (3,051)
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>  <MolWeight> (3,051)
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>  <Cat> (3,051)
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K6PC-5

>  <Target> (3,051)
SPHK

>  <Form> (3,051)
free base

>  <CAS> (3,051)
756875-51-1

>  <URL> (3,051)
https://www.selleckchem.com/products/k6pc-5.html

$$$$

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>  <Mol_ID> (3,052)
7850

>  <Formula> (3,052)
C14H20ClNO4S2

>  <MolWeight> (3,052)
365.8959

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E1220

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CBR-470-1

>  <Target> (3,052)
phosphoglycerate kinase

>  <Form> (3,052)
free base

>  <CAS> (3,052)
2416095-06-0

>  <URL> (3,052)
https://www.selleckchem.com/products/cbr-470-1.html

$$$$

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7859

>  <Formula> (3,053)
C20H24N4O3S

>  <MolWeight> (3,053)
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E1276

>  <Name> (3,053)
MK-0159

>  <Synonyms> (3,053)
Compound 37

>  <Target> (3,053)
CD markers

>  <Form> (3,053)
free base

>  <CAS> (3,053)
2641484-61-7

>  <URL> (3,053)
https://www.selleckchem.com/products/mk-0159.html

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csChFnd80/01142513072D

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>  <Mol_ID> (3,054)
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>  <Formula> (3,054)
C19H24N6O3

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E1305

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CD markers

>  <Form> (3,054)
free base

>  <CAS> (3,054)
2597933-17-8

>  <URL> (3,054)
https://www.selleckchem.com/products/rbn013209.html

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>  <Formula> (3,055)
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>  <Cat> (3,055)
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AMD-070

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CXCR

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>  <CAS> (3,055)
558447-26-0

>  <URL> (3,055)
https://www.selleckchem.com/products/mavorixafor.html

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2490276-04-3

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M  END
>  <Mol_ID> (3,059)
7886

>  <Formula> (3,059)
C39H45N9O5

>  <MolWeight> (3,059)
719.8319

>  <Cat> (3,059)
E1381

>  <Name> (3,059)
NX-2127

>  <Target> (3,059)
BTK

>  <Form> (3,059)
free base

>  <CAS> (3,059)
2416131-46-7

>  <URL> (3,059)
https://www.selleckchem.com/products/nx-2127.html

$$$$

csChFnd80/01142513072D

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 10  7  1  6  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,060)
7887

>  <Formula> (3,060)
C20H25ClN6O2S

>  <MolWeight> (3,060)
448.9695

>  <Cat> (3,060)
E1382

>  <Name> (3,060)
BI 1015550

>  <Target> (3,060)
PDE

>  <Form> (3,060)
free base

>  <CAS> (3,060)
1423719-30-5

>  <URL> (3,060)
https://www.selleckchem.com/products/bi-1015550.html

$$$$

csChFnd80/01142513072D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 30 32  2  0  0  0  0
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M  END
>  <Mol_ID> (3,061)
7888

>  <Formula> (3,061)
C21H24N2O7S2

>  <MolWeight> (3,061)
480.55446

>  <Cat> (3,061)
E1386

>  <Name> (3,061)
KP-457

>  <Synonyms> (3,061)
TNF©\¦Á©\converting enzyme

>  <Target> (3,061)
Immunology & Inflammation related

>  <Form> (3,061)
free base

>  <CAS> (3,061)
1365803-52-6

>  <URL> (3,061)
https://www.selleckchem.com/products/kp-457.html

$$$$

csChFnd80/01142513072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,062)
7898

>  <Formula> (3,062)
C20H22N4O2S

>  <MolWeight> (3,062)
382.47928

>  <Cat> (3,062)
E1421

>  <Name> (3,062)
A2ti-1

>  <Target> (3,062)
Anti-infection

>  <Form> (3,062)
free base

>  <CAS> (3,062)
570390-00-0

>  <URL> (3,062)
https://www.selleckchem.com/products/a2ti-1.html

$$$$

csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,063)
7906

>  <Formula> (3,063)
C18H18N4O2S

>  <MolWeight> (3,063)
354.42612

>  <Cat> (3,063)
E1436

>  <Name> (3,063)
A2ti-2

>  <Target> (3,063)
Anti-infection

>  <Form> (3,063)
free base

>  <CAS> (3,063)
482646-13-9

>  <URL> (3,063)
https://www.selleckchem.com/products/a2ti-2.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,064)
7908

>  <Formula> (3,064)
C24H34N2O2

>  <MolWeight> (3,064)
382.53896

>  <Cat> (3,064)
E1468

>  <Name> (3,064)
MSU-42011

>  <Target> (3,064)
Retinoid Receptor

>  <Form> (3,064)
free base

>  <CAS> (3,064)
2456434-36-7

>  <URL> (3,064)
https://www.selleckchem.com/products/msu-42011.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (3,065)
7909

>  <Formula> (3,065)
C27H24N2O4

>  <MolWeight> (3,065)
440.49046

>  <Cat> (3,065)
E1477

>  <Name> (3,065)
EP4-IN-1

>  <Target> (3,065)
Prostaglandin Receptor

>  <Form> (3,065)
Free base

>  <CAS> (3,065)
2455480-28-9

>  <URL> (3,065)
https://www.selleckchem.com/products/kf-0210.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,066)
7937

>  <Formula> (3,066)
C21H19ClFNO4S

>  <MolWeight> (3,066)
435.8962632

>  <Cat> (3,066)
E2873

>  <Name> (3,066)
Laropiprant

>  <Target> (3,066)
Prostaglandin Receptor

>  <Form> (3,066)
free base

>  <CAS> (3,066)
571170-77-9

>  <URL> (3,066)
https://www.selleckchem.com/products/laropiprant.html

$$$$

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   23.1003    6.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1001    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8003    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8003    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0002    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1003    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2003    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6002    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   14.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001   15.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   14.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   16.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001   15.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   16.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 63  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  6  0  0  0
 20 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  6  0  0  0
 28 35  1  0  0  0  0
 28 36  2  0  0  0  0
 29 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  2  0  0  0  0
 33 40  1  0  0  0  0
 35 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  6  0  0  0
 38 44  1  0  0  0  0
 41 45  1  6  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  2  0  0  0  0
 47 54  1  0  0  0  0
 48 55  1  0  0  0  0
 48 56  2  0  0  0  0
 49 57  1  0  0  0  0
 51 58  1  0  0  0  0
 51 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  6  0  0  0
 60 62  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  2  0  0  0  0
 66 68  2  0  0  0  0
 67 68  1  0  0  0  0
M  END
>  <Mol_ID> (3,067)
7964

>  <Formula> (3,067)
C45H74N10O13

>  <MolWeight> (3,067)
963.12826

>  <Cat> (3,067)
E2915

>  <Name> (3,067)
Ovalbumin (257-264) chicken

>  <Synonyms> (3,067)
OVA Peptide(257-264) , SIINFEKL

>  <Target> (3,067)
Others

>  <Form> (3,067)
peptide

>  <CAS> (3,067)
138831-86-4

>  <URL> (3,067)
https://www.selleckchem.com/products/ovalbumin-257-264-chicken.html

$$$$

csChFnd80/01142513072D

 79 83  0  0  1  0  0  0  0  0999 V2000
   14.9211    7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3211    7.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2211    8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0211    8.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0211    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4211    8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4211    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3211    5.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1211    9.9827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1211    7.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5211    9.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4211   11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2211    8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0211   11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6211    8.7704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5211    7.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3211   12.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3211    9.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3211    9.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3211    7.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7211    7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4212    8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8920    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5226    6.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    8.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2164    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0184    9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    6.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0817   10.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    6.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5143   11.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122   10.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    3.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    4.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4226    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7503    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1197    6.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3177    8.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0566    7.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6756    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6211   11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3211   12.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2211   11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6211   13.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5211   12.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2211   13.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4212    6.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8134    6.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8517    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1046    4.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8921    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4259    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8584    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3626    8.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2280    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7321    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1647    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59 61  2  0  0  0  0
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 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
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 76 78  2  0  0  0  0
 77 79  2  0  0  0  0
 78 79  1  0  0  0  0
M  END
>  <Mol_ID> (3,068)
7995

>  <Formula> (3,068)
C53H67N9O17

>  <MolWeight> (3,068)
1102.14918

>  <Cat> (3,068)
E2971

>  <Name> (3,068)
Influenza Hemagglutinin (HA) Peptide

>  <Target> (3,068)
Anti-infection

>  <Form> (3,068)
Peptide

>  <CAS> (3,068)
92000-76-5

>  <URL> (3,068)
https://www.selleckchem.com/products/influenza-hemagglutinin-ha-peptide.html

$$$$

csChFnd80/01142513072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    5.0373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    5.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,069)
7998

>  <Formula> (3,069)
C18H18ClNS

>  <MolWeight> (3,069)
315.86022

>  <Cat> (3,069)
E2982

>  <Name> (3,069)
IFN alpha-IFNAR-IN-1 hydrochloride

>  <Target> (3,069)
IFN

>  <Form> (3,069)
Hydrochloride

>  <CAS> (3,069)
2070014-98-9

>  <URL> (3,069)
https://www.selleckchem.com/products/ifn-alpha-ifnar-in-1-hydrochloride.html

$$$$

csChFnd80/01142513072D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.2128    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    2.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8502    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4876    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1250    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3374    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5498    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7622    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9747    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1872    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3996    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6120    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8246    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0369    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    5.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.4045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    4.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    2.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    3.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.2582    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4846    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0185    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (3,070)
8001

>  <Formula> (3,070)
C22H37NNaO7S

>  <MolWeight> (3,070)
482.58645

>  <Cat> (3,070)
E2988

>  <Name> (3,070)
Sulfosuccinimidyl oleate sodium

>  <Target> (3,070)
Mitophagy

>  <Form> (3,070)
Sodium

>  <CAS> (3,070)
1212012-37-7

>  <URL> (3,070)
https://www.selleckchem.com/products/sulfosuccinimidyl-oleate-sodium.html

$$$$

csChFnd80/01142513072D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,071)
8022

>  <Formula> (3,071)
C3H6NaO2

>  <MolWeight> (3,071)
97.06831

>  <Cat> (3,071)
E4022

>  <Name> (3,071)
Sodium propionate

>  <Synonyms> (3,071)
Sodium propanoate

>  <Target> (3,071)
Apoptosis related

>  <Form> (3,071)
Sodium salt

>  <CAS> (3,071)
137-40-6

>  <URL> (3,071)
https://www.selleckchem.com/products/sodium-propionate.html

$$$$

csChFnd80/01142513072D

 22 21  0  0  1  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,072)
8031

>  <Formula> (3,072)
C10H16N4O7S

>  <MolWeight> (3,072)
336.32164

>  <Cat> (3,072)
E4443

>  <Name> (3,072)
S-Nitrosoglutathione

>  <Synonyms> (3,072)
GSNO , RVC-588 , S-Nitroso-L-glutathione , Nitrosoglutathione

>  <Target> (3,072)
Others

>  <Form> (3,072)
Salt

>  <CAS> (3,072)
57564-91-7

>  <URL> (3,072)
https://www.selleckchem.com/products/s-nitrosoglutathione.html

$$$$

csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    8.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    6.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    6.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    7.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    6.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    7.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    7.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,073)
8050

>  <Formula> (3,073)
C15H13N3O3

>  <MolWeight> (3,073)
283.28202

>  <Cat> (3,073)
S2949

>  <Name> (3,073)
KPLH1130

>  <Target> (3,073)
Carbohydrate Metabolism

>  <Form> (3,073)
Free base

>  <CAS> (3,073)
906669-07-6

>  <URL> (3,073)
https://www.selleckchem.com/products/kplh1130.html

$$$$

csChFnd80/01142513072D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.3000    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    7.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    5.1603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2660    4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8406    6.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3986    5.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230    4.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230    2.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,074)
8056

>  <Formula> (3,074)
C12H20N6O7

>  <MolWeight> (3,074)
360.3232

>  <Cat> (3,074)
S8473

>  <Name> (3,074)
CA-170 (AUPM-170)

>  <Synonyms> (3,074)
AUPM-170, PD-1-IN-1

>  <Target> (3,074)
PD-1/PD-L1

>  <Form> (3,074)
Free base

>  <CAS> (3,074)
1673534-76-3

>  <URL> (3,074)
https://www.selleckchem.com/products/ca-170.html

$$$$

csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.8530    6.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    7.3557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    8.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    6.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    7.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    8.7557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    2.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,075)
8057

>  <Formula> (3,075)
C20H24ClFN4O9P2

>  <MolWeight> (3,075)
580.8248852

>  <Cat> (3,075)
S8908

>  <Name> (3,075)
AB680

>  <Target> (3,075)
CD markers

>  <Form> (3,075)
Free base

>  <CAS> (3,075)
2105904-82-1

>  <URL> (3,075)
https://www.selleckchem.com/products/ab680.html

$$$$

csChFnd80/01142513072D

 32 33  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,076)
8067

>  <Formula> (3,076)
C22H27N5O5

>  <MolWeight> (3,076)
441.48028

>  <Cat> (3,076)
E1203

>  <Name> (3,076)
Sirpiglenastat

>  <Synonyms> (3,076)
DRP-104

>  <Target> (3,076)
Glutaminase

>  <Form> (3,076)
Free base

>  <CAS> (3,076)
2079939-05-0

>  <URL> (3,076)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
>  <Mol_ID> (3,077)
8073

>  <Cat> (3,077)
E1383

>  <Name> (3,077)
Cp2-SO4

>  <Target> (3,077)
Interleukins

>  <Form> (3,077)
free base

>  <URL> (3,077)
https://www.selleckchem.com/products/cp2-so4.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/01142513072D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (3,078)
8080

>  <Formula> (3,078)
CNa3O5P

>  <MolWeight> (3,078)
191.950771

>  <Cat> (3,078)
S3076

>  <Name> (3,078)
Foscarnet Sodium

>  <Synonyms> (3,078)
Phosphonoformate

>  <Target> (3,078)
Reverse Transcriptase

>  <Form> (3,078)
Sodium

>  <CAS> (3,078)
63585-09-1

>  <URL> (3,078)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,079)
8082

>  <Formula> (3,079)
C17H20ClF2N3O3

>  <MolWeight> (3,079)
387.8088064

>  <Cat> (3,079)
S2539

>  <Name> (3,079)
Lomefloxacin HCl

>  <Synonyms> (3,079)
N/A

>  <Target> (3,079)
Antibiotics

>  <Form> (3,079)
Hydrochloride

>  <CAS> (3,079)
98079-52-8

>  <URL> (3,079)
http://selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,080)
8083

>  <Formula> (3,080)
C8H9ClN4

>  <MolWeight> (3,080)
196.63686

>  <Cat> (3,080)
S2562

>  <Name> (3,080)
Hydralazine HCl

>  <Synonyms> (3,080)
N/A

>  <Target> (3,080)
Potassium Channel

>  <Form> (3,080)
Hydrochloride

>  <CAS> (3,080)
304-20-1

>  <URL> (3,080)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
Neomycin sulfate.cdx
csChFnd80/01142513072D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    9.0389    8.9621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8618    7.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    8.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1933    9.6621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8618   10.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4307   11.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220   10.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761    6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5965    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5965    8.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    7.8147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    8.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   10.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   12.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296    7.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7339    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 16 20  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (3,081)
8086

>  <Formula> (3,081)
C23H48N6O17S

>  <MolWeight> (3,081)
712.72222

>  <Cat> (3,081)
S2568

>  <Name> (3,081)
Neomycin sulfate

>  <Synonyms> (3,081)
Framycin sulfate

>  <Target> (3,081)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,081)
Sulfate

>  <CAS> (3,081)
28002-70-2 ,1405-10-3

>  <URL> (3,081)
http://selleckchem.com/products/Neomycin-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/01142513072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,082)
8091

>  <Formula> (3,082)
C10H14N5Na2O13P3

>  <MolWeight> (3,082)
551.144683

>  <Cat> (3,082)
S1985

>  <Name> (3,082)
ATP disodium

>  <Synonyms> (3,082)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (3,082)
Others

>  <Form> (3,082)
Disodium Salt

>  <CAS> (3,082)
987-65-5

>  <URL> (3,082)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,083)
8092

>  <Formula> (3,083)
C25H29Cl3N2

>  <MolWeight> (3,083)
463.87016

>  <Cat> (3,083)
S1986

>  <Name> (3,083)
Meclizine 2HCl

>  <Synonyms> (3,083)
NSC 28728,Meclozine dihydrochloride

>  <Target> (3,083)
CAR,Histamine Receptor

>  <Form> (3,083)
Dihydrochloride

>  <CAS> (3,083)
1104-22-9

>  <URL> (3,083)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/01142513072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,084)
8096

>  <Formula> (3,084)
C9H10ClNO2

>  <MolWeight> (3,084)
199.6342

>  <Cat> (3,084)
S4586

>  <Name> (3,084)
4-Chloro-DL-phenylalanine

>  <Synonyms> (3,084)
Fenclonine, PCPA, CP-10188

>  <Target> (3,084)
Hydroxylase

>  <Form> (3,084)
Free Base

>  <CAS> (3,084)
7424-00-2

>  <URL> (3,084)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/01142513072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.7837    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    4.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9620    3.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    4.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    6.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    5.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1728    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,085)
8097

>  <Formula> (3,085)
C16H19N3O6S

>  <MolWeight> (3,085)
381.40356

>  <Cat> (3,085)
S3636

>  <Name> (3,085)
Cefadroxil hydrate

>  <Synonyms> (3,085)
BL-S 578 hydrate

>  <Target> (3,085)
Antibiotics,Bacterial

>  <Form> (3,085)
hydrate

>  <CAS> (3,085)
66592-87-8

>  <URL> (3,085)
http://selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3948 Spermine.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,086)
8098

>  <Formula> (3,086)
C10H26N4

>  <MolWeight> (3,086)
202.34024

>  <Cat> (3,086)
S3948

>  <Name> (3,086)
Spermine

>  <Synonyms> (3,086)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (3,086)
Others

>  <Form> (3,086)
free base

>  <CAS> (3,086)
71-44-3

>  <URL> (3,086)
http://selleckchem.com/products/spermine.html

$$$$
LY2109761.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,087)
8099

>  <Formula> (3,087)
C26H27N5O2

>  <MolWeight> (3,087)
441.52488

>  <Cat> (3,087)
S2704

>  <Name> (3,087)
LY2109761

>  <Synonyms> (3,087)
N/A

>  <Target> (3,087)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (3,087)
Free Base

>  <CAS> (3,087)
700874-71-1

>  <URL> (3,087)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,088)
8100

>  <Formula> (3,088)
C23H17FN6O

>  <MolWeight> (3,088)
412.4190832

>  <Cat> (3,088)
S2788

>  <Name> (3,088)
Capmatinib (INCB28060)

>  <Synonyms> (3,088)
INC280, NVP-INC280

>  <Target> (3,088)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (3,088)
Free Base

>  <CAS> (3,088)
1029712-80-8

>  <URL> (3,088)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/01142513072D

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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,089)
8101

>  <Formula> (3,089)
C28H62Cl8N8

>  <MolWeight> (3,089)
794.46948

>  <Cat> (3,089)
S3013

>  <Name> (3,089)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (3,089)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (3,089)
CXCR,HIV

>  <Form> (3,089)
Octahydrochloride

>  <CAS> (3,089)
155148-31-5

>  <URL> (3,089)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (3,090)
8102

>  <Formula> (3,090)
C15H24N2

>  <MolWeight> (3,090)
232.36446

>  <Cat> (3,090)
S2420

>  <Name> (3,090)
Aloperine

>  <Synonyms> (3,090)
N/A

>  <Target> (3,090)
Antiviral,Bacterial

>  <Form> (3,090)
Free Base

>  <CAS> (3,090)
56293-29-9

>  <URL> (3,090)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/01142513072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,091)
8103

>  <Formula> (3,091)
C17H12N4

>  <MolWeight> (3,091)
272.30398

>  <Cat> (3,091)
S2805

>  <Name> (3,091)
LY364947

>  <Synonyms> (3,091)
HTS 466284

>  <Target> (3,091)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (3,091)
Free Base

>  <CAS> (3,091)
396129-53-6

>  <URL> (3,091)
http://selleckchem.com/products/ly364947.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/01142513072D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,092)
8106

>  <Formula> (3,092)
C6H15ClN4O2

>  <MolWeight> (3,092)
210.6619

>  <Cat> (3,092)
S3174

>  <Name> (3,092)
L-Arginine HCl (L-Arg)

>  <Synonyms> (3,092)
(S)-(+)-Arginine hydrochloride

>  <Target> (3,092)
NOS

>  <Form> (3,092)
HCl

>  <CAS> (3,092)
1119-34-2

>  <URL> (3,092)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6901    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  7  1  0  0  0  0
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  3 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 15  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,093)
8111

>  <Formula> (3,093)
C19H22Cl2FN3O3

>  <MolWeight> (3,093)
430.3006832

>  <Cat> (3,093)
S3055

>  <Name> (3,093)
Besifloxacin HCl

>  <Synonyms> (3,093)
N/A

>  <Target> (3,093)
Antibiotics

>  <Form> (3,093)
Hydrochloride

>  <CAS> (3,093)
405165-61-9

>  <URL> (3,093)
http://selleckchem.com/products/besifloxacin-hci.html

$$$$
Bacitracin.cdx
csChFnd80/01142513072D

 99102  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    4.3258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3355    5.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0614    4.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    9.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   10.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7312   10.5054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1158   10.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   11.8079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.2661   12.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,094)
8113

>  <Formula> (3,094)
C65H101N17O16S

>  <MolWeight> (3,094)
1408.66674

>  <Cat> (3,094)
S4146

>  <Name> (3,094)
Bacitracin

>  <Synonyms> (3,094)
N/A

>  <Target> (3,094)
Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,094)
free base

>  <CAS> (3,094)
1405-87-4

>  <URL> (3,094)
http://selleckchem.com/products/bacitracin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,095)
8114

>  <Formula> (3,095)
C18H20N8NaO8S3

>  <MolWeight> (3,095)
595.58497

>  <Cat> (3,095)
S4158

>  <Name> (3,095)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (3,095)
N/A

>  <Target> (3,095)
Antibiotics

>  <Form> (3,095)
disodium salt hemi

>  <CAS> (3,095)
104376-79-6

>  <URL> (3,095)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/01142513072D

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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,096)
8115

>  <Formula> (3,096)
C18H32ClN3O8P2

>  <MolWeight> (3,096)
515.862502

>  <Cat> (3,096)
S4157

>  <Name> (3,096)
Chloroquine diphosphate

>  <Synonyms> (3,096)
N/A

>  <Target> (3,096)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (3,096)
diphosphate

>  <CAS> (3,096)
50-63-5

>  <URL> (3,096)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8709    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2898    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 20  1  0  0  0  0
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 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,097)
8116

>  <Formula> (3,097)
C22H24Cl2N2O8

>  <MolWeight> (3,097)
515.34056

>  <Cat> (3,097)
S4156

>  <Name> (3,097)
Chlortetracycline HCl (NSC 13252)

>  <Synonyms> (3,097)
7-Chlorotetracycline HCl, Aureomycin monohydrochloride

>  <Target> (3,097)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (3,097)
Hydrochloride

>  <CAS> (3,097)
64-72-2

>  <URL> (3,097)
http://selleckchem.com/products/chlortetracycline-hcl.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/01142513072D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,098)
8117

>  <Formula> (3,098)
C24H34Cl2N2O2

>  <MolWeight> (3,098)
453.44496

>  <Cat> (3,098)
S4137

>  <Name> (3,098)
Eprazinone 2HCl

>  <Synonyms> (3,098)
NSC 317935

>  <Target> (3,098)
Others

>  <Form> (3,098)
HCl

>  <CAS> (3,098)
10402-53-6

>  <URL> (3,098)
http://selleckchem.com/products/eprazinone-2hcl.html

$$$$
untitled.cdx
csChFnd80/01142513072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,099)
8120

>  <Formula> (3,099)
C24H25ClFN5O3

>  <MolWeight> (3,099)
485.9384032

>  <Cat> (3,099)
S1019

>  <Name> (3,099)
Canertinib (CI-1033)

>  <Synonyms> (3,099)
PD183805

>  <Target> (3,099)
EGFR,HER2

>  <Form> (3,099)
Free Base

>  <CAS> (3,099)
267243-28-7

>  <URL> (3,099)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9942    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,100)
8121

>  <Formula> (3,100)
C31H42N6O4

>  <MolWeight> (3,100)
562.70298

>  <Cat> (3,100)
S1043

>  <Name> (3,100)
Tandutinib (MLN518)

>  <Synonyms> (3,100)
CT 53518, NSC726292, MLN518

>  <Target> (3,100)
FLT3

>  <Form> (3,100)
Free Base

>  <CAS> (3,100)
387867-13-2

>  <URL> (3,100)
http://selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/01142513072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,101)
8122

>  <Formula> (3,101)
C22H24BrFN4O2

>  <MolWeight> (3,101)
475.3539632

>  <Cat> (3,101)
S1046

>  <Name> (3,101)
Vandetanib (ZD6474)

>  <Synonyms> (3,101)
ZD6474

>  <Target> (3,101)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (3,101)
free base

>  <CAS> (3,101)
443913-73-3

>  <URL> (3,101)
http://selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/01142513072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
  8 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,102)
8123

>  <Formula> (3,102)
C19H22FN3O3

>  <MolWeight> (3,102)
359.3946832

>  <Cat> (3,102)
S3059

>  <Name> (3,102)
Enrofloxacin

>  <Synonyms> (3,102)
BAY-Vp2674, PD160788

>  <Target> (3,102)
Antibiotics

>  <Form> (3,102)
free base

>  <CAS> (3,102)
93106-60-6

>  <URL> (3,102)
http://selleckchem.com/products/enrofloxacin.html

$$$$
L-NAME HCl.cdx
csChFnd80/01142513072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,103)
8127

>  <Formula> (3,103)
C7H16ClN5O4

>  <MolWeight> (3,103)
269.68604

>  <Cat> (3,103)
S2877

>  <Name> (3,103)
L-NAME HCl

>  <Synonyms> (3,103)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (3,103)
NOS

>  <Form> (3,103)
Hydrochloride

>  <CAS> (3,103)
51298-62-5

>  <URL> (3,103)
http://selleckchem.com/products/l-name-hcl.html

$$$$
Hygromycin B.cdx
csChFnd80/01142513072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
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  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
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 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,104)
8129

>  <Formula> (3,104)
C20H37N3O13

>  <MolWeight> (3,104)
527.52008

>  <Cat> (3,104)
S2908

>  <Name> (3,104)
Hygromycin B

>  <Synonyms> (3,104)
Hygrovetine

>  <Target> (3,104)
Antibiotics,Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,104)
free base

>  <CAS> (3,104)
31282-04-9

>  <URL> (3,104)
http://selleckchem.com/products/hygromycin-b.html

$$$$
Amikacin sulfate.cdx
csChFnd80/01142513072D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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 16 23  1  6  0  0  0
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 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
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 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (3,105)
8131

>  <Formula> (3,105)
C22H47N5O21S2

>  <MolWeight> (3,105)
781.75948

>  <Cat> (3,105)
S3065

>  <Name> (3,105)
Amikacin disulfate

>  <Synonyms> (3,105)
BB-K8

>  <Target> (3,105)
Bacterial

>  <Form> (3,105)
Sulfate

>  <CAS> (3,105)
39831-55-5

>  <URL> (3,105)
http://selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/01142513072D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 40 41  1  0  0  0  0
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M  END
>  <Mol_ID> (3,106)
8132

>  <Formula> (3,106)
C20H44N4O18S2

>  <MolWeight> (3,106)
692.70936

>  <Cat> (3,106)
S3028

>  <Name> (3,106)
Geneticin (G418 Sulfate)

>  <Synonyms> (3,106)
N/A

>  <Target> (3,106)
Antibiotics,Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (3,106)
Disulfate

>  <CAS> (3,106)
108321-42-2

>  <URL> (3,106)
http://selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (3,107)
8134

>  <Formula> (3,107)
C19H22ClN5O4

>  <MolWeight> (3,107)
419.86208

>  <Cat> (3,107)
S1424

>  <Name> (3,107)
Prazosin HCl

>  <Synonyms> (3,107)
cp-12299-1

>  <Target> (3,107)
Adrenergic Receptor

>  <Form> (3,107)
Hydrochloride

>  <CAS> (3,107)
19237-84-4

>  <URL> (3,107)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/01142513072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,108)
8135

>  <Formula> (3,108)
C20H18ClF2N3O3

>  <MolWeight> (3,108)
421.8250264

>  <Cat> (3,108)
S1977

>  <Name> (3,108)
Sarafloxacin HCl

>  <Synonyms> (3,108)
A-56620 HCl

>  <Target> (3,108)
Antibiotics

>  <Form> (3,108)
Hydrochloride

>  <CAS> (3,108)
91296-87-6

>  <URL> (3,108)
http://selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/01142513072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,109)
8138

>  <Formula> (3,109)
C22H26N2O2

>  <MolWeight> (3,109)
350.45404

>  <Cat> (3,109)
S2110

>  <Name> (3,109)
Vinpocetine

>  <Synonyms> (3,109)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (3,109)
Sodium Channel

>  <Form> (3,109)
free base

>  <CAS> (3,109)
42971-09-5

>  <URL> (3,109)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Tobramycin.cdx
csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,110)
8139

>  <Formula> (3,110)
C18H37N5O9

>  <MolWeight> (3,110)
467.51448

>  <Cat> (3,110)
S2514

>  <Name> (3,110)
Tobramycin

>  <Synonyms> (3,110)
NSC 180514,Deoxykanamycin B, Nebramycin Factor 6

>  <Target> (3,110)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (3,110)
free base

>  <CAS> (3,110)
32986-56-4

>  <URL> (3,110)
http://selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/01142513072D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082   16.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   16.6736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207   18.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   18.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   19.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   13.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    9.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6666   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   14.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   16.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   18.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   18.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8832   18.8757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   16.9370   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   14.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2997   11.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5121   12.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121   13.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   14.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   13.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494   11.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,111)
8140

>  <Formula> (3,111)
C66H76Cl3N9O24

>  <MolWeight> (3,111)
1485.71454

>  <Cat> (3,111)
S2575

>  <Name> (3,111)
Vancomycin HCl

>  <Synonyms> (3,111)
N/A

>  <Target> (3,111)
Bacterial

>  <Form> (3,111)
HCl

>  <CAS> (3,111)
1404-93-9

>  <URL> (3,111)
http://selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/01142513072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,112)
8141

>  <Formula> (3,112)
C12H20N4O7

>  <MolWeight> (3,112)
332.3098

>  <Cat> (3,112)
S3007

>  <Name> (3,112)
Zanamivir

>  <Synonyms> (3,112)
GG167,GR 121167X

>  <Target> (3,112)
Influenza Virus,Neuraminidase

>  <Form> (3,112)
free base

>  <CAS> (3,112)
139110-80-8

>  <URL> (3,112)
http://selleckchem.com/products/zanamivir-relenza.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,113)
8142

>  <Formula> (3,113)
C11H11N3O2S

>  <MolWeight> (3,113)
249.28894

>  <Cat> (3,113)
S1617

>  <Name> (3,113)
Sulfapyridine

>  <Synonyms> (3,113)
N/A

>  <Target> (3,113)
Bacterial

>  <Form> (3,113)
free base

>  <CAS> (3,113)
144-83-2

>  <URL> (3,113)
http://selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
Plerixafor.cdx
csChFnd80/01142513072D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2632    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    6.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8546    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30  1  1  0  0  0  0
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 29  2  1  0  0  0  0
  3 26  1  0  0  0  0
 35  3  1  0  0  0  0
  4 25  1  0  0  0  0
 36  4  1  0  0  0  0
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 23  5  1  0  0  0  0
  6 31  1  0  0  0  0
 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
  8 27  1  0  0  0  0
 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,114)
8145

>  <Formula> (3,114)
C28H54N8

>  <MolWeight> (3,114)
502.78196

>  <Cat> (3,114)
S8030

>  <Name> (3,114)
Plerixafor (AMD3100)

>  <Synonyms> (3,114)
JM 3100, SID791

>  <Target> (3,114)
CXCR,HIV

>  <Form> (3,114)
Free Base

>  <CAS> (3,114)
110078-46-1

>  <URL> (3,114)
http://selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,115)
8146

>  <Formula> (3,115)
C10H7KN6O

>  <MolWeight> (3,115)
266.30048

>  <Cat> (3,115)
S4008

>  <Name> (3,115)
Pemirolast potassium

>  <Synonyms> (3,115)
BMY26517

>  <Target> (3,115)
Histamine Receptor

>  <Form> (3,115)
Potassium

>  <CAS> (3,115)
100299-08-9

>  <URL> (3,115)
http://selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/01142513072D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,116)
8147

>  <Formula> (3,116)
FNa2O3P

>  <MolWeight> (3,116)
143.9499042

>  <Cat> (3,116)
S4013

>  <Name> (3,116)
Sodium Monofluorophosphate

>  <Synonyms> (3,116)
NSC248

>  <Target> (3,116)
phosphatase

>  <Form> (3,116)
Disodium salt

>  <CAS> (3,116)
10163-15-2

>  <URL> (3,116)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
netilmicin sulfate.cdx
csChFnd80/01142513072D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   18.9312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3897   18.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7196   18.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   19.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   18.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   20.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8140   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   17.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   20.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   20.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1654   22.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   16.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6663   16.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   16.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6110   15.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9698   11.5790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 88 91  1  0  0  0  0
M  END
>  <Mol_ID> (3,117)
8148

>  <Formula> (3,117)
C42H92N10O34S5

>  <MolWeight> (3,117)
1441.55148

>  <Cat> (3,117)
S4052

>  <Name> (3,117)
Netilmicin Sulfate

>  <Synonyms> (3,117)
N/A

>  <Target> (3,117)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (3,117)
Sulfate

>  <CAS> (3,117)
56391-57-2

>  <URL> (3,117)
http://selleckchem.com/products/netilmicin-sulfate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,118)
8153

>  <Formula> (3,118)
C24H40N2O10S

>  <MolWeight> (3,118)
548.6468

>  <Cat> (3,118)
S4127

>  <Name> (3,118)
Terbutaline Sulfate

>  <Synonyms> (3,118)
Terbutaline hemisulfate

>  <Target> (3,118)
Adrenergic Receptor

>  <Form> (3,118)
Sulfate

>  <CAS> (3,118)
23031-32-5

>  <URL> (3,118)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
SGX-523 .cdx
csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,119)
8155

>  <Formula> (3,119)
C18H13N7S

>  <MolWeight> (3,119)
359.40772

>  <Cat> (3,119)
S1112

>  <Name> (3,119)
SGX-523

>  <Synonyms> (3,119)
N/A

>  <Target> (3,119)
c-Met

>  <Form> (3,119)
free base

>  <CAS> (3,119)
1022150-57-7

>  <URL> (3,119)
http://selleckchem.com/products/SGX-523.html

$$$$
s1023.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,120)
8157

>  <Formula> (3,120)
C22H24ClN3O4

>  <MolWeight> (3,120)
429.89666

>  <Cat> (3,120)
S1023

>  <Name> (3,120)
Erlotinib (OSI-774) HCl

>  <Synonyms> (3,120)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (3,120)
Autophagy,EGFR

>  <Form> (3,120)
Hydrochloride

>  <CAS> (3,120)
183319-69-9

>  <URL> (3,120)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/01142513072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,121)
8158

>  <Formula> (3,121)
C16H15BrClN5O4S

>  <MolWeight> (3,121)
488.7434

>  <Cat> (3,121)
S1205

>  <Name> (3,121)
PIK-75 HCl

>  <Synonyms> (3,121)
N/A

>  <Target> (3,121)
DNA-PK,PI3K

>  <Form> (3,121)
Hydrochloride

>  <CAS> (3,121)
372196-77-5

>  <URL> (3,121)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/01142513072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,122)
8159

>  <Formula> (3,122)
C14H16N4

>  <MolWeight> (3,122)
240.30364

>  <Cat> (3,122)
S1211

>  <Name> (3,122)
Imiquimod (R-837)

>  <Synonyms> (3,122)
Aldara,R-837, S-26308

>  <Target> (3,122)
Immunology & Inflammation related

>  <Form> (3,122)
free base

>  <CAS> (3,122)
99011-02-6

>  <URL> (3,122)
http://selleckchem.com/products/Imiquimod.html

$$$$
Oxibendazole.cdx
csChFnd80/01142513072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,123)
8161

>  <Formula> (3,123)
C12H15N3O3

>  <MolWeight> (3,123)
249.2658

>  <Cat> (3,123)
S1851

>  <Name> (3,123)
Oxibendazole

>  <Synonyms> (3,123)
N/A

>  <Target> (3,123)
Parasite

>  <Form> (3,123)
Free Base

>  <CAS> (3,123)
20559-55-1

>  <URL> (3,123)
http://selleckchem.com/products/oxibendazole.html

$$$$
Irsogladine.cdx
csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,124)
8162

>  <Formula> (3,124)
C9H7Cl2N5

>  <MolWeight> (3,124)
256.09138

>  <Cat> (3,124)
S1929

>  <Name> (3,124)
Irsogladine

>  <Synonyms> (3,124)
Dicloguamine

>  <Target> (3,124)
AChR,PDE

>  <Form> (3,124)
free base

>  <CAS> (3,124)
57381-26-7

>  <URL> (3,124)
http://selleckchem.com/products/Irsogladine-maleate.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/01142513072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,125)
8163

>  <Formula> (3,125)
C20H24FN3O6S

>  <MolWeight> (3,125)
453.4844632

>  <Cat> (3,125)
S3058

>  <Name> (3,125)
Danofloxacin Mesylate

>  <Synonyms> (3,125)
CP-76136-27

>  <Target> (3,125)
Bacterial

>  <Form> (3,125)
Mesylate

>  <CAS> (3,125)
119478-55-6

>  <URL> (3,125)
http://selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/01142513072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,126)
8164

>  <Formula> (3,126)
C14H6O8

>  <MolWeight> (3,126)
302.19264

>  <Cat> (3,126)
S1327

>  <Name> (3,126)
Ellagic acid

>  <Synonyms> (3,126)
Elagostasine, Gallogen

>  <Target> (3,126)
Topoisomerase

>  <Form> (3,126)
free base

>  <CAS> (3,126)
476-66-4

>  <URL> (3,126)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/01142513072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,127)
8165

>  <Formula> (3,127)
C26H28Cl2N4O4

>  <MolWeight> (3,127)
531.43092

>  <Cat> (3,127)
S1353

>  <Name> (3,127)
Ketoconazole (R 41400)

>  <Synonyms> (3,127)
R 41400

>  <Target> (3,127)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (3,127)
free base

>  <CAS> (3,127)
65277-42-1

>  <URL> (3,127)
http://selleckchem.com/products/Ketoconazole.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/01142513072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9939    3.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0726    5.7795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    8.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (3,128)
8167

>  <Formula> (3,128)
C19H24N8O10S3

>  <MolWeight> (3,128)
620.63646

>  <Cat> (3,128)
S1371

>  <Name> (3,128)
Cefoselis Sulfate

>  <Synonyms> (3,128)
FK 037 Sulfate

>  <Target> (3,128)
Antibiotics

>  <Form> (3,128)
Sulfate

>  <CAS> (3,128)
122841-12-7

>  <URL> (3,128)
http://selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/01142513072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,129)
8173

>  <Formula> (3,129)
C16H22ClN3

>  <MolWeight> (3,129)
291.81898

>  <Cat> (3,129)
S3146

>  <Name> (3,129)
Tripelennamine HCl

>  <Synonyms> (3,129)
Pyribenzamine HCl

>  <Target> (3,129)
Histamine Receptor

>  <Form> (3,129)
HCl

>  <CAS> (3,129)
154-69-8

>  <URL> (3,129)
http://selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
Amikacin hydrate.cdx
csChFnd80/01142513072D

 43 43  0  0  0  0  0  0  0  0999 V2000
    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3446    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7779    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1321    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9945    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4194    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6361    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4194    4.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8485    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8485    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0609    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9107    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199    9.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8199    8.5382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0366    7.8357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.2532    8.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532    9.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0366   10.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4657   10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   10.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366   12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075    7.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   12.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.8016    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  6  9  1  1  0  0  0
  2 10  1  1  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  1  0  0  0
  5 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  1  0  0  0
 15 21  1  6  0  0  0
 19 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 35 37  1  1  0  0  0
 31 38  1  1  0  0  0
 36 39  1  6  0  0  0
 32 40  1  6  0  0  0
 37 41  1  0  0  0  0
 20 33  1  0  0  0  0
A   42
R
M  END
>  <Mol_ID> (3,130)
8175

>  <Formula> (3,130)
C22H45N5O14R

>  <MolWeight> (3,130)
603.6178

>  <Cat> (3,130)
S3122

>  <Name> (3,130)
Amikacin hydrate

>  <Synonyms> (3,130)
BAY416651 hydrate

>  <Target> (3,130)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,130)
Hydrate

>  <CAS> (3,130)
1257517-67-1

>  <URL> (3,130)
http://selleckchem.com/products/amikacin-hydrate.html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/01142513072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    4.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,131)
8177

>  <Formula> (3,131)
C19H20N3NaO6S

>  <MolWeight> (3,131)
441.43337

>  <Cat> (3,131)
S2563

>  <Name> (3,131)
Oxacillin sodium monohydrate

>  <Synonyms> (3,131)
Methicillin

>  <Target> (3,131)
Antibiotics,Bacterial

>  <Form> (3,131)
Sodium Salt & hydrate

>  <CAS> (3,131)
7240-38-2

>  <URL> (3,131)
http://selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/01142513072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (3,132)
8180

>  <Formula> (3,132)
C24H30O6

>  <MolWeight> (3,132)
414.4914

>  <Cat> (3,132)
S1707

>  <Name> (3,132)
Eplerenone (CGP 30083)

>  <Synonyms> (3,132)
CGP 30083, SC-66110

>  <Target> (3,132)
Mineralocorticoid Receptor

>  <Form> (3,132)
free base

>  <CAS> (3,132)
107724-20-9

>  <URL> (3,132)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/01142513072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (3,133)
8182

>  <Formula> (3,133)
C3H6N2O2

>  <MolWeight> (3,133)
102.09194

>  <Cat> (3,133)
S1998

>  <Name> (3,133)
D-Cycloserine

>  <Synonyms> (3,133)
RO-1-9213

>  <Target> (3,133)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (3,133)
free base

>  <CAS> (3,133)
68-41-7

>  <URL> (3,133)
http://selleckchem.com/products/D-Cycloserine.html

$$$$
Rheochrysidin.cdx
csChFnd80/01142513072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,134)
8186

>  <Formula> (3,134)
C16H12O5

>  <MolWeight> (3,134)
284.26348

>  <Cat> (3,134)
S2395

>  <Name> (3,134)
Rheochrysidin

>  <Synonyms> (3,134)
Physcione

>  <Target> (3,134)
Anti-infection

>  <Form> (3,134)
Free Base

>  <CAS> (3,134)
521-61-9

>  <URL> (3,134)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,135)
8187

>  <Formula> (3,135)
C6H13NO3S

>  <MolWeight> (3,135)
179.23732

>  <Cat> (3,135)
S2129

>  <Name> (3,135)
Fudosteine

>  <Synonyms> (3,135)
N/A

>  <Target> (3,135)
Others

>  <Form> (3,135)
free base

>  <CAS> (3,135)
13189-98-5

>  <URL> (3,135)
http://selleckchem.com/products/Fudosteine.html

$$$$
R 788.cdx
csChFnd80/01142513072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,136)
8191

>  <Formula> (3,136)
C23H24FN6Na2O9P

>  <MolWeight> (3,136)
624.4231642

>  <Cat> (3,136)
S2206

>  <Name> (3,136)
Fostamatinib (R788) disodium

>  <Synonyms> (3,136)
Tamatinib Fosdium

>  <Target> (3,136)
Syk

>  <Form> (3,136)
Sodium Salt

>  <CAS> (3,136)
1025687-58-4

>  <URL> (3,136)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Diosmin.cdx
csChFnd80/01142513072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,137)
8193

>  <Formula> (3,137)
C28H32O15

>  <MolWeight> (3,137)
608.54468

>  <Cat> (3,137)
S2292

>  <Name> (3,137)
Diosmin

>  <Synonyms> (3,137)
N/A

>  <Target> (3,137)
AhR

>  <Form> (3,137)
Free Base

>  <CAS> (3,137)
520-27-4

>  <URL> (3,137)
http://selleckchem.com/products/Diosmin.html

$$$$
Salbutamol sulfate.cdx
csChFnd80/01142513072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (3,138)
8197

>  <Formula> (3,138)
C13H23NO7S

>  <MolWeight> (3,138)
337.38922

>  <Cat> (3,138)
S2507

>  <Name> (3,138)
Salbutamol Sulfate

>  <Synonyms> (3,138)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (3,138)
Adrenergic Receptor

>  <Form> (3,138)
Sulfate

>  <CAS> (3,138)
51022-70-9

>  <URL> (3,138)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,139)
8198

>  <Formula> (3,139)
C22H23ClN2O8

>  <MolWeight> (3,139)
478.87962

>  <Cat> (3,139)
S2527

>  <Name> (3,139)
Methacycline HCl

>  <Synonyms> (3,139)
Rondomycin

>  <Target> (3,139)
Antibiotics

>  <Form> (3,139)
Hydrochloride

>  <CAS> (3,139)
3963-95-9

>  <URL> (3,139)
http://selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/01142513072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,140)
8199

>  <Formula> (3,140)
C10H12N2O5S

>  <MolWeight> (3,140)
272.27768

>  <Cat> (3,140)
S2530

>  <Name> (3,140)
7-Aminocephalosporanic acid

>  <Synonyms> (3,140)
N/A

>  <Target> (3,140)
Antibiotics

>  <Form> (3,140)
Free Base

>  <CAS> (3,140)
957-68-6

>  <URL> (3,140)
http://selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/01142513072D

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    9.9572    8.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,141)
8203

>  <Formula> (3,141)
C42H88N14O36S3

>  <MolWeight> (3,141)
1461.41532

>  <Cat> (3,141)
S4523

>  <Name> (3,141)
Dihydrostreptomycin sulfate

>  <Synonyms> (3,141)
N/A

>  <Target> (3,141)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,141)
Sulfate

>  <CAS> (3,141)
5490-27-7

>  <URL> (3,141)
http://selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,142)
8206

>  <Formula> (3,142)
C38H84N10O34S5

>  <MolWeight> (3,142)
1385.44516

>  <Cat> (3,142)
S4540

>  <Name> (3,142)
Sisomicin sulfate

>  <Synonyms> (3,142)
N/A

>  <Target> (3,142)
Antibiotics

>  <Form> (3,142)
Sulfate

>  <CAS> (3,142)
53179-09-2

>  <URL> (3,142)
http://selleckchem.com/products/sisomicin-sulfate.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/01142513072D

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 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  2  0  0  0  0
  1 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 32 49  1  0  0  0  0
 49 46  1  0  0  0  0
 18 50  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  1  0  0  0  0
 37 55  1  0  0  0  0
 38 56  1  0  0  0  0
 44 57  1  0  0  0  0
 45 58  1  0  0  0  0
 48 59  1  0  0  0  0
 59 60  1  0  0  0  0
  4 61  1  0  0  0  0
 11 62  1  0  0  0  0
 15 63  1  0  0  0  0
 63 64  1  0  0  0  0
 12 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 29 68  1  0  0  0  0
 68 69  1  0  0  0  0
 33 70  1  0  0  0  0
 31 71  1  0  0  0  0
 71 72  1  0  0  0  0
  8 73  1  0  0  0  0
 73 74  1  0  0  0  0
 19 75  1  0  0  0  0
  5 76  1  0  0  0  0
 34 77  1  0  0  0  0
 52 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  2  0  0  0  0
 82 85  1  0  0  0  0
 75 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  2  0  0  0  0
 90 93  1  0  0  0  0
A   96
n
M  END
>  <Mol_ID> (3,143)
8207

>  <Formula> (3,143)
C50H82Na2O41RS2

>  <MolWeight> (3,143)
1449.27102

>  <Cat> (3,143)
S4592

>  <Name> (3,143)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (3,143)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (3,143)
Anti-infection,Hydrotropic Agents

>  <Form> (3,143)
Free Base

>  <CAS> (3,143)
182410-00-0

>  <URL> (3,143)
http://selleckchem.com/products/sbe-b-cd.html

$$$$
S4606 Glutathione.cdx
csChFnd80/01142513072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,144)
8210

>  <Formula> (3,144)
C10H17N3O6S

>  <MolWeight> (3,144)
307.32348

>  <Cat> (3,144)
S4606

>  <Name> (3,144)
Glutathione

>  <Synonyms> (3,144)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (3,144)
Glutathione

>  <Form> (3,144)
free base

>  <CAS> (3,144)
70-18-8

>  <URL> (3,144)
http://selleckchem.com/products/glutathione.html

$$$$
S4671 Cefradine.cdx
csChFnd80/01142513072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,145)
8213

>  <Formula> (3,145)
C16H19N3O4S

>  <MolWeight> (3,145)
349.40476

>  <Cat> (3,145)
S4671

>  <Name> (3,145)
Cefradine

>  <Synonyms> (3,145)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (3,145)
Antibiotics

>  <Form> (3,145)
free base

>  <CAS> (3,145)
38821-53-3

>  <URL> (3,145)
http://selleckchem.com/products/cefradine.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/01142513072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,146)
8214

>  <Formula> (3,146)
C18H38N4O15S

>  <MolWeight> (3,146)
582.57712

>  <Cat> (3,146)
S2315

>  <Name> (3,146)
Kanamycin sulfate

>  <Synonyms> (3,146)
Kanamycin monosulfate, Ophtalmokalixan

>  <Target> (3,146)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,146)
sulfate

>  <CAS> (3,146)
25389-94-0

>  <URL> (3,146)
http://selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/01142513072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1192    1.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8709    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0349    1.9088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8709    2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    4.6041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0160    3.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1352    2.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8868    2.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0509    3.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8868    4.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    3.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    5.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    3.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
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 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,147)
8215

>  <Formula> (3,147)
C12H22O11

>  <MolWeight> (3,147)
342.29648

>  <Cat> (3,147)
S4704

>  <Name> (3,147)
D-(+)-Cellobiose

>  <Synonyms> (3,147)
Cellobiose, Cellose, Beta-Cellobiose, D-Cellobiose

>  <Target> (3,147)
Others

>  <Form> (3,147)
free base

>  <CAS> (3,147)
528-50-7

>  <URL> (3,147)
http://selleckchem.com/products/d-cellobiose.html

$$$$
GS-9620.cdx
csChFnd80/01142513072D

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  2  9  1  0  0  0  0
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 20 15  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,148)
8218

>  <Formula> (3,148)
C22H30N6O2

>  <MolWeight> (3,148)
410.5126

>  <Cat> (3,148)
S7221

>  <Name> (3,148)
Vesatolimod (GS-9620)

>  <Target> (3,148)
TLR

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
1228585-88-3

>  <URL> (3,148)
http://selleckchem.com/products/gs-9620.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/01142513072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,149)
8219

>  <Formula> (3,149)
C4H9NO2

>  <MolWeight> (3,149)
103.11976

>  <Cat> (3,149)
S4700

>  <Name> (3,149)
4-Aminobutyric acid (GABA)

>  <Synonyms> (3,149)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (3,149)
GABA Receptor

>  <Form> (3,149)
free base

>  <CAS> (3,149)
56-12-2

>  <URL> (3,149)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,150)
8224

>  <Formula> (3,150)
C10H9NaO4

>  <MolWeight> (3,150)
216.16583

>  <Cat> (3,150)
S4740

>  <Name> (3,150)
Sodium ferulate

>  <Synonyms> (3,150)
Ferulic acid sodium salt

>  <Target> (3,150)
5-HT Receptor

>  <Form> (3,150)
Sodium salt

>  <CAS> (3,150)
24276-84-4

>  <URL> (3,150)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/01142513072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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  6  7  1  0  0  0  0
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 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,151)
8225

>  <Formula> (3,151)
C9H10O5

>  <MolWeight> (3,151)
198.1727

>  <Cat> (3,151)
S4741

>  <Name> (3,151)
Danshensu

>  <Synonyms> (3,151)
Salvianic acid A

>  <Target> (3,151)
P450 (e.g. CYP17)

>  <Form> (3,151)
free base

>  <CAS> (3,151)
76822-21-4

>  <URL> (3,151)
http://selleckchem.com/products/danshensu.html

$$$$
AMD3465.cdx
csChFnd80/01142513072D

 36 32  0  0  0  0  0  0  0  0999 V2000
    4.8798    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6674    3.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9420    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1640    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3764    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7725    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3056   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,152)
8226

>  <Formula> (3,152)
C24H44Br6N6

>  <MolWeight> (3,152)
896.07036

>  <Cat> (3,152)
S2879

>  <Name> (3,152)
AMD3465 hexahydrobromide

>  <Synonyms> (3,152)
N/A

>  <Target> (3,152)
CXCR

>  <Form> (3,152)
HBr

>  <CAS> (3,152)
185991-07-5, 185991-24-6 (free base)

>  <URL> (3,152)
http://selleckchem.com/products/amd3465.html

$$$$
DAPTA.cdx
csChFnd80/01142513072D

 64 64  0  0  0  0  0  0  0  0999 V2000
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   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4609    8.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6641    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,153)
8227

>  <Formula> (3,153)
C35H56N10O15

>  <MolWeight> (3,153)
856.87714

>  <Cat> (3,153)
S8501

>  <Name> (3,153)
Adaptavir (DAPTA)

>  <Synonyms> (3,153)
D-Ala-peptide T-amide, peptide T

>  <Target> (3,153)
CCR

>  <Form> (3,153)
free base

>  <CAS> (3,153)
106362-34-9

>  <URL> (3,153)
http://selleckchem.com/products/dapta.html

$$$$
AUNP-12.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,154)
8230

>  <Formula> (3,154)
C142H226N40O48

>  <MolWeight> (3,154)
3261.55304

>  <Cat> (3,154)
S8549

>  <Name> (3,154)
AUNP-12

>  <Synonyms> (3,154)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (3,154)
PD-1/PD-L1

>  <CAS> (3,154)
1353563-85-5

>  <URL> (3,154)
http://selleckchem.com/products/aunp-12.html

$$$$
TAK-659.cdx
csChFnd80/01142513072D

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 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,155)
8231

>  <Formula> (3,155)
C17H22ClFN6O

>  <MolWeight> (3,155)
380.8475832

>  <Cat> (3,155)
S8442

>  <Name> (3,155)
TAK-659

>  <Synonyms> (3,155)
N/A

>  <Target> (3,155)
FLT3,Syk

>  <Form> (3,155)
hydrochloride

>  <CAS> (3,155)
1952251-28-3

>  <URL> (3,155)
http://selleckchem.com/products/tak-659.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/01142513072D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    0.7480    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (3,156)
8234

>  <Formula> (3,156)
C2H6N2RS

>  <MolWeight> (3,156)
90.14744

>  <Cat> (3,156)
S3631

>  <Name> (3,156)
(S)-Methylisothiourea sulfate

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
ROS

>  <Form> (3,156)
sulfate

>  <CAS> (3,156)
867-44-7

>  <URL> (3,156)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    4.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7887    2.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (3,157)
8236

>  <Formula> (3,157)
C16H17KN2O5S

>  <MolWeight> (3,157)
388.47988

>  <Cat> (3,157)
S3650

>  <Name> (3,157)
Penicillin V potassium salt

>  <Synonyms> (3,157)
Phenoxymethylpenicillin potassium salt

>  <Target> (3,157)
Antibiotics,Bacterial

>  <Form> (3,157)
potassium salt

>  <CAS> (3,157)
132-98-9

>  <URL> (3,157)
http://selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/01142513072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  8  1  1  0  0  0
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  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (3,158)
8237

>  <Formula> (3,158)
C16H27NO14RS

>  <MolWeight> (3,158)
489.44888

>  <Cat> (3,158)
S2416

>  <Name> (3,158)
Chondroitin sulfate

>  <Synonyms> (3,158)
N/A

>  <Target> (3,158)
NF-¦ÊB

>  <Form> (3,158)
sulfate

>  <CAS> (3,158)
9007-28-7

>  <URL> (3,158)
http://selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8584    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1059    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (3,159)
8238

>  <Formula> (3,159)
C12H19N3O5S

>  <MolWeight> (3,159)
317.36136

>  <Cat> (3,159)
S3667

>  <Name> (3,159)
Imipenem

>  <Synonyms> (3,159)
N/A

>  <Target> (3,159)
¦Â-lactamase

>  <Form> (3,159)
hydrate

>  <CAS> (3,159)
74431-23-5

>  <URL> (3,159)
http://selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/01142513072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3974    7.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919    6.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,160)
8239

>  <Formula> (3,160)
C22H22N6O7S2

>  <MolWeight> (3,160)
546.57608

>  <Cat> (3,160)
S3649

>  <Name> (3,160)
Ceftazidime

>  <Synonyms> (3,160)
GR20263

>  <Target> (3,160)
Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (3,160)
inner salt

>  <CAS> (3,160)
72558-82-8

>  <URL> (3,160)
http://selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,161)
8240

>  <Formula> (3,161)
C19H23Cl2N5O2

>  <MolWeight> (3,161)
424.32422

>  <Cat> (3,161)
S3662

>  <Name> (3,161)
Pirenzepine dihydrochloride

>  <Synonyms> (3,161)
N/A

>  <Target> (3,161)
AChR

>  <Form> (3,161)
dihydrochloride

>  <CAS> (3,161)
29868-97-1

>  <URL> (3,161)
http://selleckchem.com/products/pirenzepine-dihydrochloride.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/01142513072D

 48 50  0  0  0  0  0  0  0  0999 V2000
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,162)
8241

>  <Formula> (3,162)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (3,162)
864.2865126

>  <Cat> (3,162)
S3737

>  <Name> (3,162)
Cangrelor Tetrasodium

>  <Synonyms> (3,162)
AR-C69931MX

>  <Target> (3,162)
P2 Receptor

>  <Form> (3,162)
tetrasodium salt

>  <CAS> (3,162)
163706-36-3

>  <URL> (3,162)
http://selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/01142513072D

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   18.5626    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
 22  4  1  0  0  0  0
  5  4  2  0  0  0  0
 23  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
 17  7  1  0  0  0  0
  7 15  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  2  0  0  0  0
 15 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 25 16  1  0  0  0  0
 21 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,163)
8242

>  <Formula> (3,163)
C28H37N3O3

>  <MolWeight> (3,163)
463.61168

>  <Cat> (3,163)
S3721

>  <Name> (3,163)
Bilastine

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
Histamine Receptor

>  <Form> (3,163)
free base

>  <CAS> (3,163)
202189-78-4

>  <URL> (3,163)
http://selleckchem.com/products/bilastine.html

$$$$
S3614 Lupeol.cdx
csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,164)
8246

>  <Formula> (3,164)
C30H50O

>  <MolWeight> (3,164)
426.7174

>  <Cat> (3,164)
S3614

>  <Name> (3,164)
Lupeol

>  <Synonyms> (3,164)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (3,164)
Immunology & Inflammation related

>  <Form> (3,164)
free base

>  <CAS> (3,164)
545-47-1

>  <URL> (3,164)
http://selleckchem.com/products/lupeol.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/01142513072D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.1578    6.0510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    7.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3813    3.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3726    6.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    3.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0813    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    6.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726    7.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.4524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    8.4623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    3.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    7.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    7.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    5.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
>  <Mol_ID> (3,165)
8247

>  <Formula> (3,165)
C6H18O24P6

>  <MolWeight> (3,165)
660.035286

>  <Cat> (3,165)
S3793

>  <Name> (3,165)
Phytic acid

>  <Synonyms> (3,165)
Inositol polyphosphate, Inositol hexakisphosphate

>  <Target> (3,165)
Xanthine Oxidase

>  <Form> (3,165)
free base

>  <CAS> (3,165)
83-86-3

>  <URL> (3,165)
http://selleckchem.com/products/phytic-acid.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/01142513072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,166)
8250

>  <Formula> (3,166)
C6H14ClNO2S

>  <MolWeight> (3,166)
199.69886

>  <Cat> (3,166)
S4811

>  <Name> (3,166)
VitaMin U

>  <Synonyms> (3,166)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (3,166)
Vitamin

>  <Form> (3,166)
chloride

>  <CAS> (3,166)
3493-12-7

>  <URL> (3,166)
http://selleckchem.com/products/vitamin-u.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,167)
8253

>  <Formula> (3,167)
C7H14N2O3

>  <MolWeight> (3,167)
174.19766

>  <Cat> (3,167)
S3852

>  <Name> (3,167)
L-Theanine

>  <Synonyms> (3,167)
N/A

>  <Target> (3,167)
Others

>  <Form> (3,167)
free base

>  <CAS> (3,167)
3081-61-6

>  <URL> (3,167)
http://selleckchem.com/products/l-theanine.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,168)
8255

>  <Formula> (3,168)
C6H11NO2S

>  <MolWeight> (3,168)
161.22204

>  <Cat> (3,168)
S4791

>  <Name> (3,168)
S-allyl-L-cysteine

>  <Synonyms> (3,168)
S-Allylcysteine

>  <Target> (3,168)
Others

>  <Form> (3,168)
free base

>  <CAS> (3,168)
21593-77-1

>  <URL> (3,168)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,169)
8258

>  <Formula> (3,169)
C4H9NO2S

>  <MolWeight> (3,169)
135.18476

>  <Cat> (3,169)
S4786

>  <Name> (3,169)
S-Methyl-L-cysteine

>  <Synonyms> (3,169)
S-Methylcysteine

>  <Target> (3,169)
Others

>  <Form> (3,169)
free base

>  <CAS> (3,169)
1187-84-4

>  <URL> (3,169)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/01142513072D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (3,170)
8261

>  <Formula> (3,170)
C6H6Na3O9P

>  <MolWeight> (3,170)
322.049511

>  <Cat> (3,170)
S5115

>  <Name> (3,170)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (3,170)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (3,170)
c-Met

>  <Form> (3,170)
sodium salt

>  <CAS> (3,170)
66170-10-3

>  <URL> (3,170)
http://selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/01142513072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,171)
8265

>  <Formula> (3,171)
C6H9N3O2

>  <MolWeight> (3,171)
155.15456

>  <Cat> (3,171)
S3989

>  <Name> (3,171)
L-?Histidine

>  <Synonyms> (3,171)
Glyoxaline-5-alanine

>  <Target> (3,171)
Others

>  <Form> (3,171)
free base

>  <CAS> (3,171)
71-00-1

>  <URL> (3,171)
https://www.selleckchem.com/products/l-histidine.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,172)
8267

>  <Formula> (3,172)
C14H11N4NaO2S

>  <MolWeight> (3,172)
322.31751

>  <Cat> (3,172)
S5031

>  <Name> (3,172)
Sulfaquinoxaline sodium

>  <Synonyms> (3,172)
SQ-Na

>  <Target> (3,172)
Parasite

>  <Form> (3,172)
sodium salt

>  <CAS> (3,172)
967-80-6

>  <URL> (3,172)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/01142513072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,173)
8269

>  <Formula> (3,173)
C19H14ClNO4

>  <MolWeight> (3,173)
355.77176

>  <Cat> (3,173)
S5249

>  <Name> (3,173)
Coptisine chloride

>  <Synonyms> (3,173)
Q-100696, NSC-119754

>  <Target> (3,173)
IDO/TDO

>  <Form> (3,173)
chloride

>  <CAS> (3,173)
6020-18-4

>  <URL> (3,173)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/01142513072D

 60 67  0  0  0  0  0  0  0  0999 V2000
    3.6275   13.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   12.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   13.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   13.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   11.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   16.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   16.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   12.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540   15.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   11.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    9.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   16.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   10.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312    7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8554    9.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945    9.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8587    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8554   11.2878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394    7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    5.6571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8554   12.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2521   11.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521   11.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  2  0  0  0  0
 30 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  2  0  0  0  0
 48 53  1  0  0  0  0
 48 54  2  0  0  0  0
 49 55  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (3,174)
8273

>  <Formula> (3,174)
C48H48N4O6S2

>  <MolWeight> (3,174)
841.04792

>  <Cat> (3,174)
S5018

>  <Name> (3,174)
Mebhydrolin napadisylate

>  <Synonyms> (3,174)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (3,174)
ADC Cytotoxin,Histamine Receptor

>  <Form> (3,174)
salt

>  <CAS> (3,174)
6153-33-9

>  <URL> (3,174)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/01142513072D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,175)
8275

>  <Formula> (3,175)
C20H20N8Na2O5

>  <MolWeight> (3,175)
498.40294

>  <Cat> (3,175)
S5097

>  <Name> (3,175)
Methotrexate disodium

>  <Synonyms> (3,175)
N/A

>  <Target> (3,175)
Dehydrogenase,DHFR

>  <Form> (3,175)
disodium salt

>  <CAS> (3,175)
7413-34-5

>  <URL> (3,175)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/01142513072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3862    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    4.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,176)
8277

>  <Formula> (3,176)
C8H12N2O3S

>  <MolWeight> (3,176)
216.25748

>  <Cat> (3,176)
S5035

>  <Name> (3,176)
6-Aminopenicillanic acid

>  <Synonyms> (3,176)
N/A

>  <Target> (3,176)
Antibiotics

>  <Form> (3,176)
free base

>  <CAS> (3,176)
551-16-6

>  <URL> (3,176)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/01142513072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,177)
8278

>  <Formula> (3,177)
C3H5Na2O4P

>  <MolWeight> (3,177)
182.022701

>  <Cat> (3,177)
S5048

>  <Name> (3,177)
Fosfomycin Disodium

>  <Synonyms> (3,177)
Phosphonemycin Disodium

>  <Target> (3,177)
Antibiotics,Bacterial

>  <Form> (3,177)
sodium

>  <CAS> (3,177)
26016-99-9

>  <URL> (3,177)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/01142513072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,178)
8279

>  <Formula> (3,178)
C14H17N5O3

>  <MolWeight> (3,178)
303.31648

>  <Cat> (3,178)
S5051

>  <Name> (3,178)
Pipemidic acid

>  <Synonyms> (3,178)
Acido pipemidico

>  <Target> (3,178)
Antibiotics,Bacterial

>  <Form> (3,178)
free base

>  <CAS> (3,178)
51940-44-4

>  <URL> (3,178)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/01142513072D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,179)
8281

>  <Formula> (3,179)
C13H11N2NaO2

>  <MolWeight> (3,179)
250.22841

>  <Cat> (3,179)
S5252

>  <Name> (3,179)
Ozagrel sodium

>  <Synonyms> (3,179)
KCT-0809, Cataclot, Xanbo

>  <Target> (3,179)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (3,179)
sodium

>  <CAS> (3,179)
189224-26-8

>  <URL> (3,179)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/01142513072D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    2.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5630    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    7.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671    2.7845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    0.0081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    4.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.3920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,180)
8282

>  <Formula> (3,180)
C22H25Cl2FN4O3

>  <MolWeight> (3,180)
483.3633032

>  <Cat> (3,180)
S5098

>  <Name> (3,180)
Gefitinib hydrochloride

>  <Synonyms> (3,180)
ZD1839 hydrochloride

>  <Target> (3,180)
EGFR

>  <Form> (3,180)
hydrochloride

>  <CAS> (3,180)
184475-55-6

>  <URL> (3,180)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/01142513072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (3,181)
8283

>  <Formula> (3,181)
C16H21N3O5S

>  <MolWeight> (3,181)
367.42004

>  <Cat> (3,181)
S5296

>  <Name> (3,181)
Cephradine monohydrate

>  <Synonyms> (3,181)
N/A

>  <Target> (3,181)
Antibiotics,Bacterial

>  <Form> (3,181)
hydrate

>  <CAS> (3,181)
75975-70-1

>  <URL> (3,181)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/01142513072D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,182)
8287

>  <Formula> (3,182)
C10H17N

>  <MolWeight> (3,182)
151.24868

>  <Cat> (3,182)
S5499

>  <Name> (3,182)
Amantadine

>  <Synonyms> (3,182)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (3,182)
Influenza Virus

>  <Form> (3,182)
free base

>  <CAS> (3,182)
768-94-5

>  <URL> (3,182)
http://selleckchem.com/products/amantadine.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/01142513072D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5492    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,183)
8291

>  <Formula> (3,183)
C29H35Cl2N6O4P

>  <MolWeight> (3,183)
633.505761

>  <Cat> (3,183)
S5355

>  <Name> (3,183)
Piperaquine phosphate

>  <Synonyms> (3,183)
N/A

>  <Target> (3,183)
Anti-infection

>  <Form> (3,183)
phosphate

>  <CAS> (3,183)
85547-56-4

>  <URL> (3,183)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/01142513072D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,184)
8294

>  <Formula> (3,184)
C9H12N2Na3O15P3

>  <MolWeight> (3,184)
550.086573

>  <Cat> (3,184)
S5384

>  <Name> (3,184)
UTP Trisodium Salt

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
DNA/RNA Synthesis

>  <Form> (3,184)
Trisodium salt

>  <CAS> (3,184)
19817-92-6

>  <URL> (3,184)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/01142513072D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2740    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143    3.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3426    2.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3435    3.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    4.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5510    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 28  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,185)
8298

>  <Formula> (3,185)
C27H30O15

>  <MolWeight> (3,185)
594.5181

>  <Cat> (3,185)
S5468

>  <Name> (3,185)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (3,185)
Kaempferol 3-neohesperidoside

>  <Target> (3,185)
Others

>  <Form> (3,185)
salt

>  <CAS> (3,185)
40437-72-7

>  <URL> (3,185)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,186)
8304

>  <Formula> (3,186)
C6H14N4O2

>  <MolWeight> (3,186)
174.20096

>  <Cat> (3,186)
S5549

>  <Name> (3,186)
DL-Arginine

>  <Synonyms> (3,186)
N/A

>  <Target> (3,186)
Others

>  <Form> (3,186)
free base

>  <CAS> (3,186)
7200-25-1

>  <URL> (3,186)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,187)
8305

>  <Formula> (3,187)
C4H8N2O3

>  <MolWeight> (3,187)
132.11792

>  <Cat> (3,187)
S5571

>  <Name> (3,187)
L-Asparagine

>  <Synonyms> (3,187)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (3,187)
Others

>  <Form> (3,187)
free base

>  <CAS> (3,187)
70-47-3

>  <URL> (3,187)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5584 Citronellol.cdx
csChFnd80/01142513072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,188)
8307

>  <Formula> (3,188)
C10H20O

>  <MolWeight> (3,188)
156.2652

>  <Cat> (3,188)
S5584

>  <Name> (3,188)
Citronellol

>  <Synonyms> (3,188)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (3,188)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (3,188)
free base

>  <CAS> (3,188)
106-22-9

>  <URL> (3,188)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,189)
8308

>  <Formula> (3,189)
C4H9N3O2

>  <MolWeight> (3,189)
131.13316

>  <Cat> (3,189)
S5588

>  <Name> (3,189)
Creatine

>  <Synonyms> (3,189)
Methylguanidoacetic acid

>  <Target> (3,189)
IFN,JAK

>  <Form> (3,189)
free base

>  <CAS> (3,189)
57-00-1

>  <URL> (3,189)
http://selleckchem.com/products/creatine.html

$$$$
S5630 L-lysine.cdx
csChFnd80/01142513072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,190)
8311

>  <Formula> (3,190)
C6H14N2O2

>  <MolWeight> (3,190)
146.18756

>  <Cat> (3,190)
S5630

>  <Name> (3,190)
L-lysine

>  <Synonyms> (3,190)
N/A

>  <Target> (3,190)
Others

>  <Form> (3,190)
free base

>  <CAS> (3,190)
56-87-1

>  <URL> (3,190)
http://selleckchem.com/products/l-lysine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/01142513072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,191)
8312

>  <Formula> (3,191)
C3H7NO2

>  <MolWeight> (3,191)
89.09318

>  <Cat> (3,191)
S5631

>  <Name> (3,191)
L-Alanine

>  <Synonyms> (3,191)
N/A

>  <Target> (3,191)
Others

>  <Form> (3,191)
free base

>  <CAS> (3,191)
56-41-7

>  <URL> (3,191)
http://selleckchem.com/products/l-alanine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/01142513072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,192)
8315

>  <Formula> (3,192)
C6H14N4O2

>  <MolWeight> (3,192)
174.20096

>  <Cat> (3,192)
S5634

>  <Name> (3,192)
L-arginine

>  <Synonyms> (3,192)
N/A

>  <Target> (3,192)
Others

>  <Form> (3,192)
free base

>  <CAS> (3,192)
74-79-3

>  <URL> (3,192)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/01142513072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,193)
8316

>  <Formula> (3,193)
C3H7NO2S

>  <MolWeight> (3,193)
121.15818

>  <Cat> (3,193)
S5635

>  <Name> (3,193)
L-cysteine

>  <Synonyms> (3,193)
N/A

>  <Target> (3,193)
Others

>  <Form> (3,193)
free base

>  <CAS> (3,193)
52-90-4

>  <URL> (3,193)
http://selleckchem.com/products/l-cysteine.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/01142513072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,194)
8318

>  <Formula> (3,194)
C19H26ClNO2

>  <MolWeight> (3,194)
335.86824

>  <Cat> (3,194)
S5267

>  <Name> (3,194)
Nylidrin Hydrochloride

>  <Synonyms> (3,194)
Buphenine HCl

>  <Target> (3,194)
Adrenergic Receptor

>  <Form> (3,194)
hydrochloride

>  <CAS> (3,194)
849-55-8

>  <URL> (3,194)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/01142513072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,195)
8319

>  <Formula> (3,195)
C22H28FN4O6P

>  <MolWeight> (3,195)
494.4530842

>  <Cat> (3,195)
S5272

>  <Name> (3,195)
Toceranib phosphate

>  <Synonyms> (3,195)
Palladia, SU11654

>  <Target> (3,195)
PDGFR,VEGFR

>  <Form> (3,195)
phosphate

>  <CAS> (3,195)
874819-74-6

>  <URL> (3,195)
https://www.selleckchem.com/products/toceranib-phosphate.html

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/01142513072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.2583    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    3.4891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8264    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.4068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4188    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.4016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3202    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,196)
8320

>  <Formula> (3,196)
C15H17NaO3

>  <MolWeight> (3,196)
268.28345

>  <Cat> (3,196)
S5412

>  <Name> (3,196)
Loxoprofen Sodium

>  <Synonyms> (3,196)
N/A

>  <Target> (3,196)
Immunology & Inflammation related

>  <Form> (3,196)
sodium salt

>  <CAS> (3,196)
80382-23-6

>  <URL> (3,196)
https://www.selleckchem.com/products/loxoprofen-sodium.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/01142513072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 21 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 12 34  1  0  0  0  0
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 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (3,197)
8323

>  <Formula> (3,197)
C30H34N8O3

>  <MolWeight> (3,197)
554.64276

>  <Cat> (3,197)
S8724

>  <Name> (3,197)
Lazertinib

>  <Synonyms> (3,197)
YH25448,GNS-1480

>  <Target> (3,197)
EGFR

>  <Form> (3,197)
free base

>  <CAS> (3,197)
1903008-80-9

>  <URL> (3,197)
http://selleckchem.com/products/lazertinib-yh25448-gns-1480.html

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/01142513072D

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   13.5493    8.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0651   10.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,198)
8325

>  <Formula> (3,198)
C20H18N6Na2O9S

>  <MolWeight> (3,198)
564.43626

>  <Cat> (3,198)
S4986

>  <Name> (3,198)
Latamoxef sodium

>  <Synonyms> (3,198)
Moxalactam Disodium, FestamoxinLy, Shiomarin, Ly 127935, 6059 S

>  <Target> (3,198)
Antibiotics,Bacterial

>  <CAS> (3,198)
64953-12-4

>  <URL> (3,198)
https://www.selleckchem.com/products/latamoxef-sodium.html

$$$$
S9430 Tomatidine.cdx
csChFnd80/01142513072D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.7826    6.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7711    5.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    8.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    5.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    5.4928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398    4.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9994    8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    4.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7398    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,199)
8339

>  <Formula> (3,199)
C27H46ClNO2

>  <MolWeight> (3,199)
452.11264

>  <Cat> (3,199)
S9430

>  <Name> (3,199)
Tomatidine Hydrochloride

>  <Target> (3,199)
Immunology & Inflammation related

>  <Form> (3,199)
Hydrochloride

>  <CAS> (3,199)
6192-62-7

>  <URL> (3,199)
https://www.selleckchem.com/products/tomatidine.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,200)
8341

>  <Formula> (3,200)
C12H10BiK3O14

>  <MolWeight> (3,200)
704.47468

>  <Cat> (3,200)
S5866

>  <Name> (3,200)
Gastrodenol

>  <Synonyms> (3,200)
Bismuth tripotassium dicitrate

>  <Target> (3,200)
Others

>  <Form> (3,200)
Free Base

>  <CAS> (3,200)
57644-54-9

>  <URL> (3,200)
https://www.selleckchem.com/products/gastrodenol.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,201)
8342

>  <Formula> (3,201)
C22H28N4O5

>  <MolWeight> (3,201)
428.48152

>  <Cat> (3,201)
S5867

>  <Name> (3,201)
Bendazac L-lysine

>  <Synonyms> (3,201)
N/A

>  <Target> (3,201)
Others

>  <Form> (3,201)
Free Base

>  <CAS> (3,201)
81919-14-4

>  <URL> (3,201)
https://www.selleckchem.com/products/bendazac-l-lysine.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,202)
8343

>  <Formula> (3,202)
C6H6Br6

>  <MolWeight> (3,202)
557.53584

>  <Cat> (3,202)
S5902

>  <Name> (3,202)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (3,202)
NSC7908

>  <Target> (3,202)
JAK

>  <Form> (3,202)
Free Base

>  <CAS> (3,202)
1837-91-8

>  <URL> (3,202)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/01142513072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 14  4  1  0  0  0  0
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M  END
>  <Mol_ID> (3,203)
8344

>  <Formula> (3,203)
C23H20F2N2O4

>  <MolWeight> (3,203)
426.4127064

>  <Cat> (3,203)
S5908

>  <Name> (3,203)
Garenoxacin

>  <Synonyms> (3,203)
T-3811ME, BMS-284756

>  <Target> (3,203)
Anti-infection

>  <Form> (3,203)
Free Base

>  <CAS> (3,203)
194804-75-6

>  <URL> (3,203)
http://www.selleckchem.com/products/garenoxacin.html

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,204)
8346

>  <Formula> (3,204)
C53H86O22

>  <MolWeight> (3,204)
1075.23674

>  <Cat> (3,204)
S9016

>  <Name> (3,204)
Dipsacoside B

>  <Synonyms> (3,204)
FD73826

>  <Target> (3,204)
Anti-infection

>  <Form> (3,204)
free base

>  <CAS> (3,204)
33289-85-9

>  <URL> (3,204)
https://www.selleckchem.com/products/dipsacoside-b.html

$$$$
S9054 Pectolinarin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,205)
8347

>  <Formula> (3,205)
C29H34O15

>  <MolWeight> (3,205)
622.57126

>  <Cat> (3,205)
S9054

>  <Name> (3,205)
Pectolinarin

>  <Synonyms> (3,205)
7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-1-(4-methoxyphenyl)-4H-1-benzopyran-4-one

>  <Target> (3,205)
Akt,Apoptosis related,Immunology & Inflammation related,Interleukins,PGES,PI3K

>  <Form> (3,205)
free base

>  <CAS> (3,205)
28978-02-1

>  <URL> (3,205)
https://www.selleckchem.com/products/pectolinarin.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,206)
8348

>  <Formula> (3,206)
C6H13NO3

>  <MolWeight> (3,206)
147.17232

>  <Cat> (3,206)
S9062

>  <Name> (3,206)
4-Hydroxyisoleucine

>  <Synonyms> (3,206)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (3,206)
Others

>  <Form> (3,206)
free base

>  <CAS> (3,206)
781658-23-9

>  <URL> (3,206)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,207)
8349

>  <Formula> (3,207)
C51H82O21

>  <MolWeight> (3,207)
1031.18418

>  <Cat> (3,207)
S9067

>  <Name> (3,207)
Pseudoprotodioscin

>  <Synonyms> (3,207)
OP31761

>  <Target> (3,207)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (3,207)
free base

>  <CAS> (3,207)
102115-79-7

>  <URL> (3,207)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,208)
8350

>  <Formula> (3,208)
C53H90O22

>  <MolWeight> (3,208)
1079.2685

>  <Cat> (3,208)
S9079

>  <Name> (3,208)
Ginsenoside Rb2

>  <Synonyms> (3,208)
Ginsenoside C

>  <Target> (3,208)
Others

>  <Form> (3,208)
free base

>  <CAS> (3,208)
11021-13-9

>  <URL> (3,208)
https://www.selleckchem.com/products/ginsenoside-rb2.html

$$$$
S9081 Anemoside B4.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,209)
8351

>  <Formula> (3,209)
C59H96O26

>  <MolWeight> (3,209)
1221.37794

>  <Cat> (3,209)
S9081

>  <Name> (3,209)
Anemoside B4

>  <Synonyms> (3,209)
Pulchinenoside B4, Chinensioside A, Pulchinenoside C, Pulsatilla saponin B4

>  <Target> (3,209)
Others

>  <CAS> (3,209)
129741-57-7

>  <URL> (3,209)
https://www.selleckchem.com/products/anemoside-b4.html

$$$$
S9246 Tiliroside.cdx
csChFnd80/01142513072D

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>  <Mol_ID> (3,210)
8353

>  <Formula> (3,210)
C30H26O13

>  <MolWeight> (3,210)
594.51964

>  <Cat> (3,210)
S9246

>  <Name> (3,210)
Tiliroside

>  <Target> (3,210)
Immunology & Inflammation related

>  <Form> (3,210)
free base

>  <CAS> (3,210)
20316-62-5

>  <URL> (3,210)
https://www.selleckchem.com/products/tiliroside.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,211)
8354

>  <Formula> (3,211)
C18H18O6

>  <MolWeight> (3,211)
330.33192

>  <Cat> (3,211)
S9257

>  <Name> (3,211)
Acetylshikonin

>  <Target> (3,211)
P450 (e.g. CYP17)

>  <Form> (3,211)
free base

>  <CAS> (3,211)
24502-78-1

>  <URL> (3,211)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,212)
8355

>  <Formula> (3,212)
C49H66N10O10S2

>  <MolWeight> (3,212)
1019.23934

>  <Cat> (3,212)
P1017

>  <Name> (3,212)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (3,212)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (3,212)
Acetate

>  <CAS> (3,212)
79517-01-4

>  <URL> (3,212)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/01142513072D

 93 92  0  0  0  0  0  0  0  0999 V2000
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   19.9526   17.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3526   15.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   11.0250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   12.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    9.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    6.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 22 29  1  1  0  0  0
 19 21  1  0  0  0  0
 14 19  1  1  0  0  0
 17 30  1  6  0  0  0
 15 31  1  6  0  0  0
 12 11  1  1  0  0  0
  2 11  1  0  0  0  0
  4 32  1  1  0  0  0
 21 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 40 45  1  0  0  0  0
 42 46  1  6  0  0  0
 44 47  1  6  0  0  0
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 45 48  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  6  0  0  0
 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 63 65  1  1  0  0  0
 66 67  1  0  0  0  0
 64 66  1  6  0  0  0
 61 68  1  1  0  0  0
 58 60  1  0  0  0  0
 53 58  1  1  0  0  0
 56 69  1  6  0  0  0
 54 70  1  6  0  0  0
 51 50  1  1  0  0  0
 41 50  1  0  0  0  0
 43 71  1  1  0  0  0
 60 72  1  6  0  0  0
 41 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  2  0  0  0  0
 80 83  1  0  0  0  0
 84 85  1  0  0  0  0
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 85 87  2  0  0  0  0
 85 88  1  0  0  0  0
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 90 91  2  0  0  0  0
 90 92  2  0  0  0  0
 90 93  1  0  0  0  0
M  END
>  <Mol_ID> (3,213)
8356

>  <Formula> (3,213)
C36H84N10O38S5

>  <MolWeight> (3,213)
1425.42136

>  <Cat> (3,213)
S5533

>  <Name> (3,213)
Tobramycin sulfate

>  <Target> (3,213)
Antibiotics,Bacterial

>  <Form> (3,213)
free base

>  <CAS> (3,213)
49842-07-1

>  <URL> (3,213)
https://www.selleckchem.com/products/tobramycin-sulfate.html

$$$$
S5591 Ectoine.cdx
csChFnd80/01142513072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,214)
8357

>  <Formula> (3,214)
C6H10N2O2

>  <MolWeight> (3,214)
142.1558

>  <Cat> (3,214)
S5591

>  <Name> (3,214)
Ectoine

>  <Synonyms> (3,214)
THP(B)

>  <Target> (3,214)
Others

>  <Form> (3,214)
free base

>  <CAS> (3,214)
96702-03-3

>  <URL> (3,214)
https://www.selleckchem.com/products/ectoine.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/01142513072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,215)
8359

>  <Formula> (3,215)
C9H11N5O3

>  <MolWeight> (3,215)
237.21534

>  <Cat> (3,215)
S5577

>  <Name> (3,215)
6-Biopterin

>  <Synonyms> (3,215)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (3,215)
NOS

>  <Form> (3,215)
free base

>  <CAS> (3,215)
22150-76-1

>  <URL> (3,215)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/01142513072D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5392    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    2.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8398    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
  8 14  1  0  0  0  0
  7 17  2  0  0  0  0
  6 18  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,216)
8360

>  <Formula> (3,216)
C20H28FN3O6

>  <MolWeight> (3,216)
425.4512232

>  <Cat> (3,216)
S5601

>  <Name> (3,216)
Balofloxacin Dihydrate

>  <Synonyms> (3,216)
Neuroquinoron

>  <Target> (3,216)
Antibiotics

>  <Form> (3,216)
free base

>  <CAS> (3,216)
151060-21-8

>  <URL> (3,216)
https://www.selleckchem.com/products/balofloxacin-dihydrate.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/01142513072D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,217)
8362

>  <Formula> (3,217)
CH10Cl2Na2O10P2

>  <MolWeight> (3,217)
360.917162

>  <Cat> (3,217)
S5660

>  <Name> (3,217)
Clodronate disodium tetrahydrate

>  <Synonyms> (3,217)
clodronic acid disodium tetrahydrate

>  <Target> (3,217)
Others

>  <Form> (3,217)
free base

>  <CAS> (3,217)
88416-50-6

>  <URL> (3,217)
https://www.selleckchem.com/products/clodronate-disodium-tetrahydrate.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/01142513072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,218)
8363

>  <Formula> (3,218)
C5H11NO2S

>  <MolWeight> (3,218)
149.21134

>  <Cat> (3,218)
S9344

>  <Name> (3,218)
DL-Methionine

>  <Target> (3,218)
Antiviral

>  <Form> (3,218)
free base

>  <CAS> (3,218)
59-51-8

>  <URL> (3,218)
https://www.selleckchem.com/products/dl-methionine.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,219)
8372

>  <Formula> (3,219)
C6H7N5O3

>  <MolWeight> (3,219)
197.15148

>  <Cat> (3,219)
S5677

>  <Name> (3,219)
Xanthopterin Hydrate

>  <Synonyms> (3,219)
N/A

>  <Target> (3,219)
Others

>  <Form> (3,219)
Hydrate

>  <CAS> (3,219)
5979-01-1

>  <URL> (3,219)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,220)
8373

>  <Formula> (3,220)
C61H93N19O15S

>  <MolWeight> (3,220)
1364.57442

>  <Cat> (3,220)
S5695

>  <Name> (3,220)
Icatibant Acetate

>  <Synonyms> (3,220)
HOE-140 acetate

>  <Target> (3,220)
Bradykinin Receptor

>  <Form> (3,220)
Acetate

>  <CAS> (3,220)
138614-30-9

>  <URL> (3,220)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/01142513072D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,221)
8376

>  <Formula> (3,221)
C8H15N3O4

>  <MolWeight> (3,221)
217.2224

>  <Cat> (3,221)
S5801

>  <Name> (3,221)
Ala-Gln

>  <Synonyms> (3,221)
l-alanyl-l-glutamine

>  <Target> (3,221)
Others

>  <Form> (3,221)
Free Base

>  <CAS> (3,221)
39537-23-0

>  <URL> (3,221)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/01142513072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    6.0979    6.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    4.1356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0792    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    5.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5305    7.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8980    5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    3.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8793    1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    8.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    8.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4699    4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    4.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    9.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692    4.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  6  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
8378

>  <Formula> (3,222)
C30H50O2

>  <MolWeight> (3,222)
442.7168

>  <Cat> (3,222)
S9551

>  <Name> (3,222)
Uvaol

>  <Synonyms> (3,222)
N/A

>  <Target> (3,222)
Immunology & Inflammation related

>  <Form> (3,222)
Free Base

>  <CAS> (3,222)
545-46-0

>  <URL> (3,222)
https://www.selleckchem.com/products/uvaol.html

$$$$

csChFnd80/01142513072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,223)
8418

>  <Formula> (3,223)
C6H11NO2

>  <MolWeight> (3,223)
129.15704

>  <Cat> (3,223)
S6322

>  <Name> (3,223)
Pipecolic acid

>  <Synonyms> (3,223)
piperidine-2-carboxylic acid

>  <Target> (3,223)
Immunology & Inflammation related

>  <Form> (3,223)
free base

>  <CAS> (3,223)
535-75-1

>  <URL> (3,223)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/01142513072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,224)
8421

>  <Formula> (3,224)
C5H11NO2

>  <MolWeight> (3,224)
117.14634

>  <Cat> (3,224)
S6334

>  <Name> (3,224)
DL-Norvaline

>  <Synonyms> (3,224)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (3,224)
Arginase

>  <Form> (3,224)
free base

>  <CAS> (3,224)
760-78-1

>  <URL> (3,224)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/01142513072D

 53 52  0  0  0  0  0  0  0  0999 V2000
    8.1734    1.9877    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.4099    2.7317    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.5856    2.2357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.9977    2.4837    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.9846    0.2188    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.5835    4.5208    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3596    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9169    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1974    3.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2870    3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    0.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8276    6.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244    6.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957    2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5444    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    6.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5114    2.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511    1.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754    1.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    3.2654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2302    1.5972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6011    0.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5896    3.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    8.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7150    4.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059    1.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5701    3.7614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7652    3.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4254    1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5117    4.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    7.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9582    5.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2321    2.5551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2903    5.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4836    2.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9565    3.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8023    3.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1117    4.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7612    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8220    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    6.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2114    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    5.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2158    5.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6138    5.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3150    4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  1 23  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  2  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  9 40  1  0  0  0  0
  9 42  1  0  0  0  0
 10 41  1  0  0  0  0
 10 43  1  0  0  0  0
 36 11  1  1  0  0  0
 37 12  1  1  0  0  0
 38 13  1  1  0  0  0
 39 14  1  1  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  2  0  0  0  0
 18 47  2  0  0  0  0
 25 52  2  0  0  0  0
 26 53  2  0  0  0  0
 42 32  1  6  0  0  0
 32 46  1  0  0  0  0
 32 48  1  0  0  0  0
 43 33  1  6  0  0  0
 33 47  1  0  0  0  0
 33 49  1  0  0  0  0
 34 46  1  0  0  0  0
 34 52  1  0  0  0  0
 35 47  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  6  0  0  0
 41 45  1  6  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,225)
9667

>  <Formula> (3,225)
C18H22N4Na4O23P4

>  <MolWeight> (3,225)
878.234404

>  <Cat> (3,225)
S6592

>  <Name> (3,225)
Diquafosol Tetrasodium

>  <Synonyms> (3,225)
INS-365

>  <Target> (3,225)
P2 Receptor

>  <Form> (3,225)
Tetrasodium

>  <CAS> (3,225)
211427-08-6

>  <URL> (3,225)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/01142513072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.7164    8.5071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    8.5071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4572    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6572    5.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801    6.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116    4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2572    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 30  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,226)
9672

>  <Formula> (3,226)
C27H37Cl2N3O3

>  <MolWeight> (3,226)
522.50698

>  <Cat> (3,226)
S6719

>  <Name> (3,226)
E6446 dihydrochloride

>  <Synonyms> (3,226)
N/A

>  <Target> (3,226)
TLR

>  <Form> (3,226)
Dihydrochloride

>  <CAS> (3,226)
1345675-25-3

>  <URL> (3,226)
https://www.selleckchem.com/products/e6446-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    5.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    3.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    6.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,227)
9675

>  <Formula> (3,227)
C12H14N2O2

>  <MolWeight> (3,227)
218.25176

>  <Cat> (3,227)
S5828

>  <Name> (3,227)
L-Abrine

>  <Synonyms> (3,227)
N-Methyl-L-tryptophan

>  <Target> (3,227)
DNA/RNA Synthesis

>  <Form> (3,227)
Free Base

>  <CAS> (3,227)
526-31-8

>  <URL> (3,227)
http://www.selleck.cn/products/l-abrine.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/01142513072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.8982    4.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9030    5.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4799    5.6056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4685    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    8.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.1935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5328    3.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3219    5.5891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7502    4.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5489    6.2817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1095    6.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    5.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7446    1.3821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3197    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    6.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0222    1.4031    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2955    5.5756    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5067    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.1635    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (3,228)
9676

>  <Formula> (3,228)
C14H20NNaO11R

>  <MolWeight> (3,228)
401.29847

>  <Cat> (3,228)
S5650

>  <Name> (3,228)
Sodium Hyaluronate

>  <Target> (3,228)
Others

>  <Form> (3,228)
free base

>  <CAS> (3,228)
9067-32-7

>  <URL> (3,228)
https://www.selleckchem.com/products/sodium-hyaluronate.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683   10.0451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6683    7.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 15 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 23 31  1  0  0  0  0
 12 23  1  0  0  0  0
  8 16  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,229)
9677

>  <Formula> (3,229)
C21H23N4O7PS2

>  <MolWeight> (3,229)
538.533681

>  <Cat> (3,229)
S8927

>  <Name> (3,229)
GSK2983559 (compound 3)

>  <Synonyms> (3,229)
RIP2 kinase inhibitor 1, RIPK2-IN-1

>  <Target> (3,229)
RIP kinase

>  <Form> (3,229)
Free Base

>  <CAS> (3,229)
1579965-12-0

>  <URL> (3,229)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/01142513072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2744    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1861    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2480    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 32 35  1  0  0  0  0
 30 31  1  0  0  0  0
 21 30  1  0  0  0  0
  4 26  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,230)
9678

>  <Formula> (3,230)
C29H28F3N5O2

>  <MolWeight> (3,230)
535.5601296

>  <Cat> (3,230)
S2213

>  <Name> (3,230)
AMG-47a

>  <Synonyms> (3,230)
N/A

>  <Target> (3,230)
Src

>  <Form> (3,230)
Free Base

>  <CAS> (3,230)
882663-88-9

>  <URL> (3,230)
https://www.selleckchem.com/products/amg-47a.html

$$$$

csChFnd80/01142513072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.3622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
  2 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,231)
9680

>  <Formula> (3,231)
C8H18N2O3S

>  <MolWeight> (3,231)
222.30512

>  <Cat> (3,231)
S2433

>  <Name> (3,231)
DL-Buthionine-Sulfoximine

>  <Synonyms> (3,231)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (3,231)
Glutathione

>  <Form> (3,231)
Free Base

>  <CAS> (3,231)
5072-26-4

>  <URL> (3,231)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,232)
9691

>  <Formula> (3,232)
C19H18NO4+

>  <MolWeight> (3,232)
324.35052

>  <Cat> (3,232)
S3299

>  <Name> (3,232)
Demethyleneberberine

>  <Synonyms> (3,232)
DMB

>  <Target> (3,232)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (3,232)
free base

>  <CAS> (3,232)
25459-91-0

>  <URL> (3,232)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/01142513072D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   10.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,233)
9692

>  <Formula> (3,233)
C19H17NO4

>  <MolWeight> (3,233)
323.34258

>  <Cat> (3,233)
S3304

>  <Name> (3,233)
Stylopine

>  <Synonyms> (3,233)
(R,S)-Stylopine, Tetrahydrocoptisine

>  <Target> (3,233)
COX,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (3,233)
free base

>  <CAS> (3,233)
4312-32-7

>  <URL> (3,233)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/01142513072D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0524    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4620    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8869    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,234)
9694

>  <Formula> (3,234)
C2H2NNaO3

>  <MolWeight> (3,234)
111.03195

>  <Cat> (3,234)
S6871

>  <Name> (3,234)
Sodium oxamate

>  <Synonyms> (3,234)
SO, oxamate sodium, Aminooxoacetic acid sodium salt, Oxamic acid sodium salt

>  <Target> (3,234)
Apoptosis related,CDK,LDH,ROS

>  <Form> (3,234)
Sodium

>  <CAS> (3,234)
565-73-1

>  <URL> (3,234)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/01142513072D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   18.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   22.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   22.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   20.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   18.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3105   17.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   20.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6045   23.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6830   20.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   26.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   26.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9617   19.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1042   17.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8179    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,235)
9697

>  <Formula> (3,235)
C97H144FN33O19S2

>  <MolWeight> (3,235)
2159.5193632

>  <Cat> (3,235)
S9665

>  <Name> (3,235)
Motixafortide (BL-8040)

>  <Synonyms> (3,235)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (3,235)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (3,235)
free base

>  <CAS> (3,235)
664334-36-5

>  <URL> (3,235)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,236)
9702

>  <Formula> (3,236)
C14H10BrN3O2S

>  <MolWeight> (3,236)
364.2171

>  <Cat> (3,236)
S0147

>  <Name> (3,236)
KKL-10

>  <Synonyms> (3,236)
N/A

>  <Target> (3,236)
Bacterial

>  <Form> (3,236)
Free Base

>  <CAS> (3,236)
952849-76-2

>  <URL> (3,236)
https://www.selleckchem.com/products/kkl-10.html

$$$$

csChFnd80/01142513072D

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>  <Mol_ID> (3,237)
9724

>  <Formula> (3,237)
C7H9ClN2O

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172.61216

>  <Cat> (3,237)
S3346

>  <Name> (3,237)
1-Methylnicotinamide chloride

>  <Synonyms> (3,237)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chloride

>  <Target> (3,237)
Prostaglandin Receptor

>  <Form> (3,237)
Chloride

>  <CAS> (3,237)
1005-24-9

>  <URL> (3,237)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/01142513072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (3,238)
9728

>  <Formula> (3,238)
C9H12N2Na2O12P2

>  <MolWeight> (3,238)
448.124842

>  <Cat> (3,238)
S3368

>  <Name> (3,238)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (3,238)
UDP disodium salt

>  <Target> (3,238)
P2 Receptor

>  <Form> (3,238)
Disodium salt

>  <CAS> (3,238)
27821-45-0

>  <URL> (3,238)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/01142513072D

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.0098    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    7.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   10.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    7.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 29  1  0  0  0  0
 23 30  1  0  0  0  0
  6 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 40  1  0  0  0  0
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 29 42  1  0  0  0  0
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 30 51  1  0  0  0  0
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 32 60  1  0  0  0  0
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 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END
>  <Mol_ID> (3,239)
9729

>  <Formula> (3,239)
C52H72N8O8

>  <MolWeight> (3,239)
937.17688

>  <Cat> (3,239)
S6949

>  <Name> (3,239)
OTX008

>  <Synonyms> (3,239)
Calixarene 0118, PTX-008

>  <Target> (3,239)
Galectin

>  <Form> (3,239)
Free Base

>  <CAS> (3,239)
286936-40-1

>  <URL> (3,239)
https://www.selleckchem.com/products/otx008.html

$$$$

csChFnd80/01142513072D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2615    4.6325    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5689    6.5761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4209    5.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,240)
9736

>  <Formula> (3,240)
C22H28FNa2O8P

>  <MolWeight> (3,240)
516.4046242

>  <Cat> (3,240)
S5956

>  <Name> (3,240)
Dexamethasone phosphate disodium

>  <Synonyms> (3,240)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (3,240)
Glucocorticoid Receptor

>  <Form> (3,240)
Disodium

>  <CAS> (3,240)
2392-39-4

>  <URL> (3,240)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,241)
9739

>  <Formula> (3,241)
C10H16N5O13P3

>  <MolWeight> (3,241)
507.181023

>  <Cat> (3,241)
S5260

>  <Name> (3,241)
ATP

>  <Synonyms> (3,241)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (3,241)
Immunology & Inflammation related

>  <Form> (3,241)
Free Base

>  <CAS> (3,241)
56-65-5

>  <URL> (3,241)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,242)
9748

>  <Formula> (3,242)
C22H45N5O17S

>  <MolWeight> (3,242)
683.681

>  <Cat> (3,242)
S5330

>  <Name> (3,242)
Amikacin Sulfate Salt

>  <Synonyms> (3,242)
BAY 41-6551 sulfate

>  <Target> (3,242)
Antibiotics,Bacterial

>  <Form> (3,242)
Sulfate Salt

>  <CAS> (3,242)
149022-22-0

>  <URL> (3,242)
http://www.selleckchem.com/products/amikacin-sulfate-salt.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,243)
9749

>  <Formula> (3,243)
C118H177N35O29S

>  <MolWeight> (3,243)
2581.95008

>  <Cat> (3,243)
P1204

>  <Name> (3,243)
Myelin Oligodendrocyte Glycoprotein 35-55, mouse, rat

>  <Synonyms> (3,243)
MOG 35-55

>  <Target> (3,243)
Others

>  <Form> (3,243)
Free Base

>  <CAS> (3,243)
149635-73-4

>  <URL> (3,243)
http://www.selleckchem.com/products/myelin-oligodendrocyte-glycoprotein-35-55.html

$$$$

csChFnd80/01142513072D

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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,244)
9750

>  <Formula> (3,244)
C8H22N4O4S

>  <MolWeight> (3,244)
270.34968

>  <Cat> (3,244)
S2961

>  <Name> (3,244)
GC7 Sulfate

>  <Synonyms> (3,244)
N1-guanyl-1,7-diaminoheptane Sulfate

>  <Target> (3,244)
DNA/RNA Synthesis,eIF,p21

>  <Form> (3,244)
Sulfate

>  <CAS> (3,244)
150417-90-6

>  <URL> (3,244)
http://www.selleckchem.com/products/gc7-sulfate.html

$$$$

csChFnd80/01142513072D

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312317  1  0  0  0  0
M  END
>  <Mol_ID> (3,245)
9751

>  <Formula> (3,245)
C205H340N60O53

>  <MolWeight> (3,245)
4493.2633

>  <Cat> (3,245)
P1201

>  <Name> (3,245)
LL37 (Human cathelicidin)

>  <Synonyms> (3,245)
Ropocamptide

>  <Target> (3,245)
Anti-infection

>  <Form> (3,245)
Free Base

>  <CAS> (3,245)
154947-66-7

>  <URL> (3,245)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/01142513072D

 28 27  0  0  0  0  0  0  0  0999 V2000
   12.4784    5.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  1  0  0  0
 21  2  1  6  0  0  0
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 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
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 22 12  1  1  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,246)
9752

>  <Formula> (3,246)
C14H28ClN3O10

>  <MolWeight> (3,246)
433.83922

>  <Cat> (3,246)
S5968

>  <Name> (3,246)
Kasugamycin hydrochloride hydrate

>  <Synonyms> (3,246)
Ksg hydrochloride hydrate

>  <Target> (3,246)
Antibiotics

>  <Form> (3,246)
Hydrochloride hydrate

>  <CAS> (3,246)
200132-83-8

>  <URL> (3,246)
http://www.selleckchem.com/products/kasugamycin-hydrochloride-hydrate.html

$$$$

csChFnd80/01142513072D

 40 46  0  0  0  0  0  0  0  0999 V2000
   12.1215    2.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 37  2  0  0  0  0
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 33 39  2  0  0  0  0
 34 40  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,247)
9761

>  <Formula> (3,247)
C36H26N4

>  <MolWeight> (3,247)
514.61844

>  <Cat> (3,247)
S0293

>  <Name> (3,247)
MSX-130

>  <Synonyms> (3,247)
N/A

>  <Target> (3,247)
CXCR

>  <Form> (3,247)
Free Base

>  <CAS> (3,247)
4051-59-6

>  <URL> (3,247)
http://www.selleckchem.com/products/msx-130.html

$$$$

csChFnd80/01142513072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,248)
9762

>  <Formula> (3,248)
C26H22Cl2N2O

>  <MolWeight> (3,248)
449.37168

>  <Cat> (3,248)
S2967

>  <Name> (3,248)
XE991 dihydrochloride

>  <Synonyms> (3,248)
LS190926 dihydrochloride

>  <Target> (3,248)
Potassium Channel

>  <Form> (3,248)
Dihydrochloride

>  <CAS> (3,248)
122955-13-9

>  <URL> (3,248)
http://www.selleckchem.com/products/xe991-dihydrochloride.html

$$$$

csChFnd80/01142513072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    4.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    4.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    5.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    7.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    6.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    7.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,249)
9766

>  <Formula> (3,249)
C17H11Cl2N3O2

>  <MolWeight> (3,249)
360.19414

>  <Cat> (3,249)
S6085

>  <Name> (3,249)
KY19382 (A3051)

>  <Synonyms> (3,249)
N/A

>  <Target> (3,249)
GSK-3,Wnt/beta-catenin

>  <Form> (3,249)
Free Base

>  <CAS> (3,249)
2226664-93-1

>  <URL> (3,249)
http://www.selleckchem.com/products/ky19382-a3051.html

$$$$

csChFnd80/01142513072D

 17 15  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
 11  6  1  1  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,250)
9770

>  <Formula> (3,250)
C9H20N4O4

>  <MolWeight> (3,250)
248.2795

>  <Cat> (3,250)
S7920

>  <Name> (3,250)
L-NMMA acetate

>  <Synonyms> (3,250)
Tilarginine Acetate, Methylarginine acetate, NG-Monomethyl-L-arginine acetate,  L-NG-monomethyl Arginine acetate,

>  <Target> (3,250)
NOS

>  <Form> (3,250)
Acetate

>  <CAS> (3,250)
53308-83-1

>  <URL> (3,250)
http://www.selleckchem.com/products/l-nmma-acetate.html

$$$$

csChFnd80/01142513072D

 43 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   18.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    9.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   18.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2928   15.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4431   11.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   17.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8680   11.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    6.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   15.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6555   16.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   15.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   16.1140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5066   14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8680   14.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8680   15.6353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6555   13.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   13.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   13.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   17.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   11.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   11.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   11.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   16.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6555   12.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921    8.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    7.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3 33  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  2  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 37  2  0  0  0  0
  9 38  2  0  0  0  0
 10 41  1  0  0  0  0
 11 41  2  0  0  0  0
 12 43  1  0  0  0  0
 13 43  2  0  0  0  0
 22 14  1  6  0  0  0
 15 23  1  0  0  0  0
 26 16  1  1  0  0  0
 29 17  1  6  0  0  0
 39 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,251)
9776

>  <Formula> (3,251)
C25H45N5O13

>  <MolWeight> (3,251)
623.6505

>  <Cat> (3,251)
P1104

>  <Name> (3,251)
Glatiramer acetate

>  <Synonyms> (3,251)
N/A

>  <Target> (3,251)
Immunology & Inflammation related

>  <Form> (3,251)
Acetate

>  <CAS> (3,251)
147245-92-9

>  <URL> (3,251)
http://www.selleckchem.com/products/glatiramer-acetate.html

$$$$

csChFnd80/01142513072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,252)
9781

>  <Formula> (3,252)
C21H18NO4+

>  <MolWeight> (3,252)
348.37192

>  <Cat> (3,252)
E0124

>  <Name> (3,252)
Chelerythrine

>  <Synonyms> (3,252)
Toddaline, Broussonpapyrine

>  <Target> (3,252)
Bcl-2,PKC

>  <Form> (3,252)
Free Base

>  <CAS> (3,252)
34316-15-9

>  <URL> (3,252)
http://www.selleckchem.com/products/chelerythrine.html

$$$$

csChFnd80/01142513072D

100103  0  0  0  0  0  0  0  0999 V2000
    6.5727   16.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   15.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368   14.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243   14.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   16.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   16.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000   15.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   17.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   19.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   21.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,253)
9785

>  <Formula> (3,253)
C62H98N16O22

>  <MolWeight> (3,253)
1419.53552

>  <Cat> (3,253)
P1148

>  <Name> (3,253)
BPC157

>  <Synonyms> (3,253)
Bepecin, PL 14736

>  <Target> (3,253)
Others

>  <Form> (3,253)
free base

>  <CAS> (3,253)
137525-51-0

>  <URL> (3,253)
http://www.selleckchem.com/products/bpc157.html

$$$$
>  <Mol_ID> (3,254)
9791

>  <Cat> (3,254)
E0525

>  <Name> (3,254)
Colistin

>  <Synonyms> (3,254)
Polymyxin E

>  <Target> (3,254)
Anti-infection

>  <Form> (3,254)
free base

>  <CAS> (3,254)
1066-17-7

>  <URL> (3,254)
http://www.selleckchem.com/products/colistimethate.html

$$$$

csChFnd80/01142513072D

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 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
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 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  2  0  0  0  0
 55 60  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (3,255)
9805

>  <Formula> (3,255)
C33H54N12O15

>  <MolWeight> (3,255)
858.85326

>  <Cat> (3,255)
P1137

>  <Name> (3,255)
Thymulin

>  <Synonyms> (3,255)
FTS

>  <Target> (3,255)
CCR,Interleukins

>  <Form> (3,255)
free base

>  <CAS> (3,255)
63958-90-7

>  <URL> (3,255)
http://www.selleckchem.com/products/thymulin.html

$$$$

csChFnd80/01142513072D

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155154  1  1  0  0  0
154159  1  0  0  0  0
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156166  1  0  0  0  0
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168169  1  0  0  0  0
168170  1  0  0  0  0
165171  1  0  0  0  0
M  END
>  <Mol_ID> (3,256)
9806

>  <Formula> (3,256)
C98H190N50O22S

>  <MolWeight> (3,256)
2452.944

>  <Cat> (3,256)
P1213

>  <Name> (3,256)
gp91ds-tat

>  <Target> (3,256)
NADPH-oxidase

>  <Form> (3,256)
free base

>  <URL> (3,256)
http://www.selleckchem.com/products/gp91ds-tat.html

$$$$

csChFnd80/01142513072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.0040    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    2.1000    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6413    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1122    7.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  8 11  1  0  0  0  0
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  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,257)
9814

>  <Formula> (3,257)
C19H14ClNO4

>  <MolWeight> (3,257)
355.77176

>  <Cat> (3,257)
E0831

>  <Name> (3,257)
Pseudocoptisine?chloride

>  <Synonyms> (3,257)
Isocoptisine chloride

>  <Target> (3,257)
AChR

>  <Form> (3,257)
Chloride

>  <CAS> (3,257)
30044-78-1

>  <URL> (3,257)
http://www.selleckchem.com/products/pseudocoptisine-chloride.html

$$$$

csChFnd80/01142513072D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.2099    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6348    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2099    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4224   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    4.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,258)
9815

>  <Formula> (3,258)
C27H26Cl2N4O2

>  <MolWeight> (3,258)
509.42694

>  <Cat> (3,258)
E2407

>  <Name> (3,258)
MK2-IN-1 hydrochloride

>  <Target> (3,258)
MAPKAPK2

>  <Form> (3,258)
hydrochloride

>  <CAS> (3,258)
1314118-94-9

>  <URL> (3,258)
http://www.selleckchem.com/products/mk2-in-1-hydrochloride-.html

$$$$

csChFnd80/01142513072D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9046    4.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650    2.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3646    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,259)
9818

>  <Formula> (3,259)
C21H27Na2O8P

>  <MolWeight> (3,259)
484.387581

>  <Cat> (3,259)
S5961

>  <Name> (3,259)
Prednisolone disodium phosphate

>  <Synonyms> (3,259)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (3,259)
Anti-infection

>  <Form> (3,259)
Phosphate

>  <CAS> (3,259)
125-02-0

>  <URL> (3,259)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/01142513072D

584588  0  0  0  0  0  0  0  0999 V2000
  118.5342    5.9156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   97.0251    9.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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143748-18-9

>  <URL> (3,260)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,261)
9831

>  <Formula> (3,261)
C62H88N14O10

>  <MolWeight> (3,261)
1189.44992

>  <Cat> (3,261)
S8505

>  <Name> (3,261)
LY2510924

>  <Synonyms> (3,261)
N/A

>  <Target> (3,261)
CXCR

>  <Form> (3,261)
Free base

>  <CAS> (3,261)
1088715-84-7

>  <URL> (3,261)
http://www.selleckchem.com/products/ly2510924.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,262)
9832

>  <Formula> (3,262)
C66H99N23O17S2

>  <MolWeight> (3,262)
1550.76616

>  <Cat> (3,262)
S8522

>  <Name> (3,262)
Compstatin

>  <Synonyms> (3,262)
N/A

>  <Target> (3,262)
Complement System

>  <Form> (3,262)
Free base

>  <CAS> (3,262)
206645-99-0

>  <URL> (3,262)
http://www.selleckchem.com/products/compstatin.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,263)
9835

>  <Formula> (3,263)
C84H118N24O21S2

>  <MolWeight> (3,263)
1864.11392

>  <Cat> (3,263)
S9725

>  <Name> (3,263)
Balixafortide (POL6326)

>  <Synonyms> (3,263)
N/A

>  <Target> (3,263)
CXCR

>  <Form> (3,263)
Free base

>  <CAS> (3,263)
1051366-32-5

>  <URL> (3,263)
http://www.selleckchem.com/products/balixafortide-pol6326.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,264)
9836

>  <Formula> (3,264)
C106H175N35O24S4

>  <MolWeight> (3,264)
2452.0038

>  <Cat> (3,264)
E0016

>  <Name> (3,264)
Tertiapin-Q

>  <Synonyms> (3,264)
TPNQ

>  <Target> (3,264)
Potassium Channel

>  <Form> (3,264)
Free base

>  <CAS> (3,264)
910044-56-3

>  <URL> (3,264)
http://www.selleckchem.com/products/tertiapin-q.html

$$$$

csChFnd80/01142513072D

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M  END
>  <Mol_ID> (3,265)
9837

>  <Formula> (3,265)
C19H27N7O16P2

>  <MolWeight> (3,265)
671.402502

>  <Cat> (3,265)
E0518

>  <Name> (3,265)
Polyinosinic acid-polycytidylic acid

>  <Synonyms> (3,265)
Polyinosinic-polycytidylic acid; Poly(I:C)

>  <Target> (3,265)
Others

>  <Form> (3,265)
Free base

>  <CAS> (3,265)
24939-03-5

>  <URL> (3,265)
http://www.selleckchem.com/products/polyinosinic-acid-polycytidylic-acid.html

$$$$

csChFnd80/01142513072D

 51 51  0  0  0  0  0  0  0  0999 V2000
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AT-1001

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Others

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Free base

>  <CAS> (3,266)
258818-34-7

>  <URL> (3,266)
http://www.selleckchem.com/products/larazotide.html

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>  <CAS> (3,267)
1313407-95-2

>  <URL> (3,267)
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>  <Formula> (3,268)
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>  <MolWeight> (3,268)
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>  <Cat> (3,268)
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>  <Synonyms> (3,268)
N/A

>  <Target> (3,268)
c-RET,Src

>  <Form> (3,268)
Free base

>  <CAS> (3,268)
2359650-19-2

>  <URL> (3,268)
http://www.selleckchem.com/products/tpx-0046.html

$$$$

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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,269)
9848

>  <Formula> (3,269)
C24H29N5O2

>  <MolWeight> (3,269)
419.51936

>  <Cat> (3,269)
E1155

>  <Name> (3,269)
HS-276

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
TAK1

>  <Form> (3,269)
Free base

>  <CAS> (3,269)
2767422-72-8

>  <URL> (3,269)
http://www.selleckchem.com/products/hs-276.html

$$$$

csChFnd80/01142513072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.0312   11.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,270)
9858

>  <Formula> (3,270)
C5H14N4O7S

>  <MolWeight> (3,270)
274.25226

>  <Cat> (3,270)
E4037

>  <Name> (3,270)
L-Canavanine sulfate

>  <Target> (3,270)
NOS

>  <Form> (3,270)
Sulfate

>  <CAS> (3,270)
2219-31-0

>  <URL> (3,270)
https://www.selleckchem.com/products/l-canavanine-sulfate.html

$$$$

csChFnd80/01142513072D

 27 25  0  0  0  0  0  0  0  0999 V2000
   12.6000    5.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   14.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,271)
9860

>  <Formula> (3,271)
C14H24N2NaO10

>  <MolWeight> (3,271)
403.33753

>  <Cat> (3,271)
E4448

>  <Name> (3,271)
EGTA tetrasodium

>  <Synonyms> (3,271)
Ethylene glycol-bis(¦Â-aminoethyl ether)-N,N,N',N'-tetraacetic acid tetrasodium salt

>  <Target> (3,271)
Others

>  <Form> (3,271)
Tetrasodium

>  <CAS> (3,271)
13368-13-3

>  <URL> (3,271)
https://www.selleckchem.com/products/egta-tetrasodium.html

$$$$
